CID 6933

88-43-7

Structural Information

Molecular Formula

C₆H₆ClNO₃S

SMILES

C1=CC(=C(C=C1N)S(=O)(=O)O)Cl

InChI

InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)

InChIKey

VPXCXBHLKDPWQV-UHFFFAOYSA-N

Compound name

5-amino-2-chlorobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 589
Patents: 206.9757 Da
Monoisotopic Mass: 0.4
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]+	207.98298	139.1
[M+Na]+	229.96492	150.6
[M+NH4]+	225.00952	146.7
[M+K]+	245.93886	144.3
[M-H]-	205.96842	139.7
[M+Na-2H]-	227.95037	144.2
[M]+	206.97515	141.5
[M]-	206.97625	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe