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: 278
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	139.0
[M+Na]+	245.95983	149.6
[M-H]-	221.96333	140.9
[M+NH4]+	241.00443	157.2
[M+K]+	261.93377	144.6
[M+H-H2O]+	205.96787	135.6
[M+HCOO]-	267.96881	151.6
[M+CH3COO]-	281.98446	179.9
[M+Na-2H]-	243.94528	142.5
[M]+	222.97006	141.3
[M]-	222.97116	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe