CID 80806

6387-27-5

Structural Information

Molecular Formula

C₇H₈ClNO₃S

SMILES

CC1=C(C=C(C=C1Cl)S(=O)(=O)O)N

InChI

InChI=1S/C7H8ClNO3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)

InChIKey

RSCRGMCYBCTJGF-UHFFFAOYSA-N

Compound name

3-amino-5-chloro-4-methylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 157
Patents: 220.99135 Da
Monoisotopic Mass: 1.0
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]+	221.99863	143.8
[M+Na]+	243.98057	155.5
[M+NH4]+	239.02517	151.3
[M+K]+	259.95451	149.1
[M-H]-	219.98407	144.4
[M+Na-2H]-	241.96602	148.4
[M]+	220.99080	146.3
[M]-	220.99190	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe