CID 8190984

78922-04-0

Structural Information

Molecular Formula

C₁₃H₁₀ClNO₄S

SMILES

C1=CC(=CC(=C1)NS(=O)(=O)C2=CC(=CC=C2)Cl)C(=O)O

InChI

InChI=1S/C13H10ClNO4S/c14-10-4-2-6-12(8-10)20(18,19)15-11-5-1-3-9(7-11)13(16)17/h1-8,15H,(H,16,17)

InChIKey

APBOVLPLJFJSRI-UHFFFAOYSA-N

Compound name

3-[(3-chlorophenyl)sulfonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 311.0019 Da
Monoisotopic Mass: 2.6
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]+	312.00918	163.6
[M+Na]+	333.99112	172.3
[M-H]-	309.99462	169.7
[M+NH4]+	329.03572	178.4
[M+K]+	349.96506	166.6
[M+H-H2O]+	293.99916	157.8
[M+HCOO]-	356.00010	177.0
[M+CH3COO]-	370.01575	198.5
[M+Na-2H]-	331.97657	167.6
[M]+	311.00135	167.4
[M]-	311.00245	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe