CID 61235309

3-methanesulfonamido-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C9H8F3NO4S
SMILES
CS(=O)(=O)NC1=CC(=CC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H8F3NO4S/c1-18(16,17)13-7-3-5(8(14)15)2-6(4-7)9(10,11)12/h2-4,13H,1H3,(H,14,15)
InChIKey
NZNOCAQSJMOSJA-UHFFFAOYSA-N
Compound name
3-(methanesulfonamido)-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0126 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.01988 152.5
[M+Na]+ 306.00182 161.1
[M-H]- 282.00532 151.3
[M+NH4]+ 301.04642 167.7
[M+K]+ 321.97576 157.5
[M+H-H2O]+ 266.00986 144.5
[M+HCOO]- 328.01080 165.2
[M+CH3COO]- 342.02645 194.8
[M+Na-2H]- 303.98727 155.4
[M]+ 283.01205 150.9
[M]- 283.01315 150.9
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.