CID 53853

Brn 5101292

Structural Information

Molecular Formula
C12H12N4O3S
SMILES
C1=CC=C(C=C1)CN2C=NC(=C2SCC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O3S/c13-10(17)7-20-12-11(16(18)19)14-8-15(12)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,17)
InChIKey
WEVFVSGDSAWVNW-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5-nitroimidazol-4-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.06302 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.070296 162.3
[M+Na]+ 315.052238 168.7
[M-H]- 291.055744 166.5
[M+NH4]+ 310.096843 175.6
[M+K]+ 331.026178 160.5
[M+H-H2O]+ 275.060280 158.2
[M+HCOO]- 337.061221 181.1
[M+CH3COO]- 351.076871 194.6
[M+Na-2H]- 313.037686 165.2
[M]+ 292.06247142 161.7
[M]- 292.06356858 161.7
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.