CID 60453

110578-99-9

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 150.7
[M+NH4]+ 234.06553 147.5
[M+K]+ 254.99487 150.0
[M-H]- 215.02443 142.1
[M+Na-2H]- 237.00638 144.1
[M]+ 216.03116 142.8
[M]- 216.03226 142.8
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.