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
2
Annotation Hits

10
References

96
Patents

213.04596 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 143.3
[M+Na]+ 236.03518 151.4
[M-H]- 212.03868 146.9
[M+NH4]+ 231.07978 161.9
[M+K]+ 252.00912 148.5
[M+H-H2O]+ 196.04322 137.5
[M+HCOO]- 258.04416 161.5
[M+CH3COO]- 272.05981 185.2
[M+Na-2H]- 234.02063 146.5
[M]+ 213.04541 145.0
[M]- 213.04651 145.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe