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]+ 360.051176 174.5
[M+Na]+ 382.033118 182.7
[M-H]- 358.036624 176.3
[M+NH4]+ 377.077723 186.4
[M+K]+ 398.007058 177.5
[M+H-H2O]+ 342.041160 164.8
[M+HCOO]- 404.042101 186.7
[M+CH3COO]- 418.057751 209.9
[M+Na-2H]- 380.018566 176.6
[M]+ 359.04335142 173.1
[M]- 359.04444858 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.