CID 11808291

Benzoyl chloride, 2-(methylsulfonyl)-4-(trifluoromethyl)-

Structural Information

Molecular Formula
C9H6ClF3O3S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)Cl
InChI
InChI=1S/C9H6ClF3O3S/c1-17(15,16)7-4-5(9(11,12)13)2-3-6(7)8(10)14/h2-4H,1H3
InChIKey
SSFHJYALDMCLPO-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-4-(trifluoromethyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

285.96783 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.97511 148.5
[M+Na]+ 308.95705 159.5
[M-H]- 284.96055 149.4
[M+NH4]+ 304.00165 165.9
[M+K]+ 324.93099 154.7
[M+H-H2O]+ 268.96509 142.0
[M+HCOO]- 330.96603 157.3
[M+CH3COO]- 344.98168 193.9
[M+Na-2H]- 306.94250 151.1
[M]+ 285.96728 150.4
[M]- 285.96838 150.4
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

patents stripe