Tembotrione

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Systematic / IUPAC Name: 2-{2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1,3-cyclohexanedione

ID: Reference3454

Other Names: 2-[2-Chloro-4-mesyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-quinone;
2-[2-Chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione

Formula: C17H16ClF3O6S

Class: Therapeutics/Prescription Drugs Pesticides/Herbicides

Spectral Data

Tembotrione mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap ID-X with ETD_Cal Gateshead ; Q Exactive Orbitrap
No. of Spectral Trees 4
No. of Spectra 6695
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6, MS7
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 12/2/2015 7:00:21 AM
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Identificators

InChI InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
InChI Key IUQAXCIUEPFPSF-UHFFFAOYSA-N
Canonical SMILES CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F
CAS 335104842
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Other Names 2-[2-Chloro-4-mesyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-quinone;
2-[2-Chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione

In Other Databases

ChEMBL CHEMBL2272077
ChemSpider 9731688
PubChem 11556911