CID 21544516

53985-43-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

268.0017 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.008976 148.1
[M+Na]+ 290.990918 157.7
[M-H]- 266.994424 147.3
[M+NH4]+ 286.035523 164.4
[M+K]+ 306.964858 154.4
[M+H-H2O]+ 250.998960 140.7
[M+HCOO]- 312.999901 160.0
[M+CH3COO]- 327.015551 189.7
[M+Na-2H]- 288.976366 150.6
[M]+ 268.00115142 147.4
[M]- 268.00224858 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

No literature data available for this compound.

Patent stripe

patents stripe