CID 104164

52345-47-8

Structural Information

Molecular Formula

C₉H₁₁NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC(=O)N

InChI

InChI=1S/C9H11NO3S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)

InChIKey

ACGVKXZPAUDGMM-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)sulfonylacetamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 94
Patents: 213.04596 Da
Monoisotopic Mass: 0.5
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]+	214.053236	143.3
[M+Na]+	236.035178	151.4
[M-H]-	212.038684	146.9
[M+NH4]+	231.079783	161.9
[M+K]+	252.009118	148.5
[M+H-H2O]+	196.043220	137.5
[M+HCOO]-	258.044161	161.5
[M+CH3COO]-	272.059811	185.2
[M+Na-2H]-	234.020626	146.5
[M]+	213.04541142	145.0
[M]-	213.04650858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe