CID 3020270

54981-42-9

Structural Information

Molecular Formula

C₈H₈ClNO₄S

SMILES

CC(=O)NC1=C(C=C(C=C1)Cl)S(=O)(=O)O

InChI

InChI=1S/C8H8ClNO4S/c1-5(11)10-7-3-2-6(9)4-8(7)15(12,13)14/h2-4H,1H3,(H,10,11)(H,12,13,14)

InChIKey

GMUKKLAKFURIIX-UHFFFAOYSA-N

Compound name

2-acetamido-5-chlorobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 248.98625 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]+	249.99353	150.3
[M+Na]+	271.97547	160.9
[M+NH4]+	267.02007	156.7
[M+K]+	287.94941	155.1
[M-H]-	247.97897	149.9
[M+Na-2H]-	269.96092	154.4
[M]+	248.98570	152.2
[M]-	248.98680	152.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.