CID 6936

88-53-9

Structural Information

Molecular Formula

C₇H₈ClNO₃S

SMILES

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

InChI

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

InChIKey

VYZCFAPUHSSYCC-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-4-methylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 1531
Patents: 220.99135 Da
Monoisotopic Mass: 1.5
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	140.5
[M+Na]+	243.98057	151.3
[M-H]-	219.98407	143.7
[M+NH4]+	239.02517	159.6
[M+K]+	259.95451	146.4
[M+H-H2O]+	203.98861	136.8
[M+HCOO]-	265.98955	154.0
[M+CH3COO]-	280.00520	183.0
[M+Na-2H]-	241.96602	143.7
[M]+	220.99080	143.5
[M]-	220.99190	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe