CID 22133

5857-94-3

Structural Information

Molecular Formula

C₆H₆ClNO₄S

SMILES

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

InChI

InChI=1S/C6H6ClNO4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,8H2,(H,10,11,12)

InChIKey

QGTXBWMKRGHPDD-UHFFFAOYSA-N

Compound name

3-amino-5-chloro-4-hydroxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 277
Patents: 222.97061 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]+	223.97789	142.4
[M+Na]+	245.95983	153.2
[M+NH4]+	241.00443	149.0
[M+K]+	261.93377	147.9
[M-H]-	221.96333	141.9
[M+Na-2H]-	243.94528	146.1
[M]+	222.97006	144.3
[M]-	222.97116	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe