CID 89661

22332-20-3

Structural Information

Molecular Formula

C₆H₆ClNO₄S

SMILES

C1=CC(=C(C=C1Cl)N)OS(=O)(=O)O

InChI

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

InChIKey

XHNFLGXQHAGECN-UHFFFAOYSA-N

Compound name

(2-amino-4-chlorophenyl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 222.97061 Da
Monoisotopic Mass: 0.9
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	139.1
[M+Na]+	245.95983	149.3
[M-H]-	221.96333	142.1
[M+NH4]+	241.00443	157.8
[M+K]+	261.93377	145.1
[M+H-H2O]+	205.96787	135.1
[M+HCOO]-	267.96881	153.3
[M+CH3COO]-	281.98446	181.0
[M+Na-2H]-	243.94528	143.7
[M]+	222.97006	142.8
[M]-	222.97116	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe