CID 3040099

Brn 2778944

Structural Information

Molecular Formula
C15H12F3NO4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C15H12F3NO4S/c1-9-6-7-10(24(22,23)15(16,17)18)8-13(9)19-12-5-3-2-4-11(12)14(20)21/h2-8,19H,1H3,(H,20,21)
InChIKey
XXPMKUAPCCFHDO-UHFFFAOYSA-N
Compound name
2-[2-methyl-5-(trifluoromethylsulfonyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0439 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05118 174.5
[M+Na]+ 382.03312 182.7
[M-H]- 358.03662 176.3
[M+NH4]+ 377.07772 186.4
[M+K]+ 398.00706 177.5
[M+H-H2O]+ 342.04116 164.8
[M+HCOO]- 404.04210 186.7
[M+CH3COO]- 418.05775 209.9
[M+Na-2H]- 380.01857 176.6
[M]+ 359.04335 173.1
[M]- 359.04445 173.1
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.