CID 81508

3,5-diamino-4-chlorobenzenesulfonic acid

Structural Information

Molecular Formula

C₆H₇ClN₂O₃S

SMILES

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

InChI

InChI=1S/C6H7ClN2O3S/c7-6-4(8)1-3(2-5(6)9)13(10,11)12/h1-2H,8-9H2,(H,10,11,12)

InChIKey

PIJNMVNHBRSTEJ-UHFFFAOYSA-N

Compound name

3,5-diamino-4-chlorobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 221.98659 Da
Monoisotopic Mass: -0.1
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]+	222.99387	143.0
[M+Na]+	244.97581	153.3
[M+NH4]+	240.02041	149.9
[M+K]+	260.94975	147.8
[M-H]-	220.97931	143.7
[M+Na-2H]-	242.96126	147.1
[M]+	221.98604	145.1
[M]-	221.98714	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe