CID 7400

4-chlorobenzenesulfonic acid

Structural Information

Molecular Formula

C₆H₅ClO₃S

SMILES

C1=CC(=CC=C1S(=O)(=O)O)Cl

InChI

InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)

InChIKey

RJWBTWIBUIGANW-UHFFFAOYSA-N

Compound name

4-chlorobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 26
References: 33576
Patents: 191.9648 Da
Monoisotopic Mass: 0.6
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]+	192.972076	131.8
[M+Na]+	214.954018	142.4
[M-H]-	190.957524	135.3
[M+NH4]+	209.998623	152.3
[M+K]+	230.927958	138.2
[M+H-H2O]+	174.962060	128.3
[M+HCOO]-	236.963001	145.5
[M+CH3COO]-	250.978651	173.2
[M+Na-2H]-	212.939466	137.4
[M]+	191.96425142	135.5
[M]-	191.96534858	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe