CID 60453

Acetamide, 2-((1-methyl-4-nitro-1h-imidazol-5-yl)thio)-

Structural Information

Molecular Formula
C6H8N4O3S
SMILES
CN1C=NC(=C1SCC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C6H8N4O3S/c1-9-3-8-5(10(12)13)6(9)14-2-4(7)11/h3H,2H2,1H3,(H2,7,11)
InChIKey
XOCKNIDKCQUYLP-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-nitroimidazol-4-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.03171 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.038986 141.5
[M+Na]+ 239.020928 149.5
[M-H]- 215.024434 143.0
[M+NH4]+ 234.065533 158.4
[M+K]+ 254.994868 143.3
[M+H-H2O]+ 199.028970 139.0
[M+HCOO]- 261.029911 160.7
[M+CH3COO]- 275.045561 180.9
[M+Na-2H]- 237.006376 144.6
[M]+ 216.03116142 141.1
[M]- 216.03225858 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.