CID 11556911

Tembotrione

Structural Information

Molecular Formula

C₁₇H₁₆ClF₃O₆S

SMILES

CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F

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

InChIKey

IUQAXCIUEPFPSF-UHFFFAOYSA-N

Compound name

2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 29
References: 19674
Patents: 440.03082 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	441.038096	188.2
[M+Na]+	463.020038	196.2
[M-H]-	439.023544	191.0
[M+NH4]+	458.064643	198.9
[M+K]+	478.993978	191.2
[M+H-H2O]+	423.028080	180.1
[M+HCOO]-	485.029021	192.6
[M+CH3COO]-	499.044671	223.0
[M+Na-2H]-	461.005486	186.4
[M]+	440.03027142	190.8
[M]-	440.03136858	190.8

Literature stripe

literature stripe

Patent stripe

patents stripe