CID 53855

77952-74-0

Structural Information

Molecular Formula
C13H14N4O3S
SMILES
CC1=NC(=C(N1CC2=CC=CC=C2)SCC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O3S/c1-9-15-12(17(19)20)13(21-8-11(14)18)16(9)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,14,18)
InChIKey
LCKFZDKHJUUFKH-UHFFFAOYSA-N
Compound name
2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

306.07867 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08595 167.1
[M+Na]+ 329.06789 173.9
[M-H]- 305.07139 171.5
[M+NH4]+ 324.11249 180.1
[M+K]+ 345.04183 165.4
[M+H-H2O]+ 289.07593 163.1
[M+HCOO]- 351.07687 185.5
[M+CH3COO]- 365.09252 198.7
[M+Na-2H]- 327.05334 168.9
[M]+ 306.07812 167.2
[M]- 306.07922 167.2
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

No patent data available for this compound.