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]+ 217.03899 141.5
[M+Na]+ 239.02093 149.5
[M-H]- 215.02443 143.0
[M+NH4]+ 234.06553 158.4
[M+K]+ 254.99487 143.3
[M+H-H2O]+ 199.02897 139.0
[M+HCOO]- 261.02991 160.7
[M+CH3COO]- 275.04556 180.9
[M+Na-2H]- 237.00638 144.6
[M]+ 216.03116 141.1
[M]- 216.03226 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.