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

19454
Patents

440.03082 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.03810 188.2
[M+Na]+ 463.02004 196.2
[M-H]- 439.02354 191.0
[M+NH4]+ 458.06464 198.9
[M+K]+ 478.99398 191.2
[M+H-H2O]+ 423.02808 180.1
[M+HCOO]- 485.02902 192.6
[M+CH3COO]- 499.04467 223.0
[M+Na-2H]- 461.00549 186.4
[M]+ 440.03027 190.8
[M]- 440.03137 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.