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]+ 293.07030 162.3
[M+Na]+ 315.05224 168.7
[M-H]- 291.05574 166.5
[M+NH4]+ 310.09684 175.6
[M+K]+ 331.02618 160.5
[M+H-H2O]+ 275.06028 158.2
[M+HCOO]- 337.06122 181.1
[M+CH3COO]- 351.07687 194.6
[M+Na-2H]- 313.03769 165.2
[M]+ 292.06247 161.7
[M]- 292.06357 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.