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]+ 284.019876 152.5
[M+Na]+ 306.001818 161.1
[M-H]- 282.005324 151.3
[M+NH4]+ 301.046423 167.7
[M+K]+ 321.975758 157.5
[M+H-H2O]+ 266.009860 144.5
[M+HCOO]- 328.010801 165.2
[M+CH3COO]- 342.026451 194.8
[M+Na-2H]- 303.987266 155.4
[M]+ 283.01205142 150.9
[M]- 283.01314858 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.