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

19385
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

literature stripe

Patent stripe

patents stripe