CID 18466533

142994-06-7

Structural Information

Molecular Formula
C9H7F3O4S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H7F3O4S/c1-17(15,16)7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
OGYBDKOCZVSHQI-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

122
Patents

268.0017 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.00898 148.1
[M+Na]+ 290.99092 157.7
[M-H]- 266.99442 147.3
[M+NH4]+ 286.03552 164.4
[M+K]+ 306.96486 154.4
[M+H-H2O]+ 250.99896 140.7
[M+HCOO]- 312.99990 160.0
[M+CH3COO]- 327.01555 189.7
[M+Na-2H]- 288.97637 150.6
[M]+ 268.00115 147.4
[M]- 268.00225 147.4
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