3,3-Dimethyl-1-(methylsulfonyl)-2-butanone O-((methylamino)carbonyl)oxime | 96758-79-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3,3-Dimethyl-1-(methylsulfonyl)-2-butanone O-((methylamino)carbonyl)oxime
• 英文别名: [(Z)-(3,3-dimethyl-1-methylsulfonylbutan-2-ylidene)amino] N-methylcarbamate
• CAS: 96758-79-1
• 化学式: C₉H₁₈N₂O₄S
• 分子量: 250.319
• InChiKey: PZOIECHFNQBYRT-YRNVUSSQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  93.2
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• Electronic ID database and detection method for pesticide compound in edible agro-products based on LC-Q-Orbitrap
  申请人：CHINESE ACADEMY OF INSPECTION AND QUARANTINE

  公开号：US11169128B2

  公开（公告）日：2021-11-09

  Disclosed is an electronic ID database and detection method for pesticide compound in edible agro-products based on LC-Q-Orbitrap. The electronic ID database includes a collection of various pesticides compound electronic ID information, intelligent matching values and collision energies. It is ordered according to the retention time in the electronic ID. The electronic ID contains pesticide compounds information, retention time, adduct ions information, fragment ions information, collision energies, and the optimal full scan mass spectrum. The detection method includes sample pre-treatment, setting LC-Q-Orbitrap operating conditions and sample pesticide residue screening. Setting LC-Q-Orbitrap operating conditions contain setting suitable chromatography and mass spectrometry conditions. In pesticide residue screening procedures, firstly, the retention time is used to find pesticide compounds electronic ID database. If matching, the corresponding electronic ID information is extracted. Then the intelligent matching value is compared, if it is same, the result is recorded and displayed, and the screening is completed.

  本发明公开了一种基于 LC-Q-Orbitrap 的食用农产品中农药化合物电子 ID 数据库及检测方法。电子 ID 数据库包括各种农药化合物电子 ID 信息、智能匹配值和碰撞能量的集合。它根据电子 ID 的保留时间进行排序。电子 ID 包含农药化合物信息、保留时间、加成离子信息、碎片离子信息、碰撞能量和最佳全扫描质谱。检测方法包括样品预处理、设置 LC-Q-Orbitrap 运行条件和样品农药残留筛选。设置 LC-Q-Orbitrap 运行条件包括设置合适的色谱和质谱条件。在农药残留筛选程序中，首先利用保留时间查找农药化合物电子 ID 数据库。如果匹配，则提取相应的电子 ID 信息。然后比较智能匹配值，如果相同，则记录并显示结果，完成筛选。
• ELECTRONIC ID DATABASE AND DETECTION METHOD FOR PESTICIDE COMPOUND IN EDIBLE AGRO-PRODUCTS BASED ON LC-Q-ORBITRAP
  申请人：CHINESE ACADEMY OF INSPECTION AND QUARANTINE

  公开号：US20210223219A1

  公开（公告）日：2021-07-22

  Disclosed is an electronic ID database and detection method for pesticide compound in edible agro-products based on LC-Q-Orbitrap. The electronic ID database includes a collection of various pesticides compound electronic ID information, intelligent matching values and collision energies. It is ordered according to the retention time in the electronic ID. The electronic ID contains pesticide compounds information, retention time, adduct ions information, fragment ions information, collision energies, and the optimal full scan mass spectrum. The detection method includes sample pre-treatment, setting LC-Q-Orbitrap operating conditions and sample pesticide residue screening. Setting LC-Q-Orbitrap operating conditions contain setting suitable chromatography and mass spectrometry conditions. In pesticide residue screening procedures, firstly, the retention time is used to find pesticide compounds electronic ID database. If matching, the corresponding electronic ID information is extracted. Then the intelligent matching value is compared, if it is same, the result is recorded and displayed, and the screening is completed.
• US4097526A
  申请人：——

  公开号：US4097526A

  公开（公告）日：1978-06-27
• US4248795A
  申请人：——

  公开号：US4248795A

  公开（公告）日：1981-02-03