CID 984839

690645-93-3

Structural Information

Molecular Formula
C15H12F3NO4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C15H12F3NO4S/c16-15(17,18)12-2-1-3-13(8-12)24(22,23)19-9-10-4-6-11(7-5-10)14(20)21/h1-8,19H,9H2,(H,20,21)
InChIKey
YULRKVYOEFOBSH-UHFFFAOYSA-N
Compound name
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.0439 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05118 174.7
[M+Na]+ 382.03312 182.1
[M-H]- 358.03662 176.2
[M+NH4]+ 377.07772 186.3
[M+K]+ 398.00706 176.9
[M+H-H2O]+ 342.04116 164.9
[M+HCOO]- 404.04210 187.0
[M+CH3COO]- 418.05775 208.6
[M+Na-2H]- 380.01857 177.5
[M]+ 359.04335 173.0
[M]- 359.04445 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.