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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	360.051176	174.7
[M+Na]+	382.033118	182.1
[M-H]-	358.036624	176.2
[M+NH4]+	377.077723	186.3
[M+K]+	398.007058	176.9
[M+H-H2O]+	342.041160	164.9
[M+HCOO]-	404.042101	187.0
[M+CH3COO]-	418.057751	208.6
[M+Na-2H]-	380.018566	177.5
[M]+	359.04335142	173.0
[M]-	359.04444858	173.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.