CID 535975

110578-98-8

Structural Information

Molecular Formula
C6H8N4O3S
SMILES
CC1=NC(=C(N1)[N+](=O)[O-])SCC(=O)N
InChI
InChI=1S/C6H8N4O3S/c1-3-8-5(10(12)13)6(9-3)14-2-4(7)11/h2H2,1H3,(H2,7,11)(H,8,9)
InChIKey
JSWQHEXCIKNKBI-UHFFFAOYSA-N
Compound name
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

216.03171 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03899 141.3
[M+Na]+ 239.02093 149.9
[M+NH4]+ 234.06553 146.9
[M+K]+ 254.99487 149.6
[M-H]- 215.02443 141.3
[M+Na-2H]- 237.00638 143.3
[M]+ 216.03116 142.3
[M]- 216.03226 142.3
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