CID 53857

Brn 5109972

Structural Information

Molecular Formula
C13H12N4O2S
SMILES
CC1=NC(=C(N1CC2=CC=CC=C2)SCC#N)[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O2S/c1-10-15-12(17(18)19)13(20-8-7-14)16(10)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3
InChIKey
YUPALGLTKSVHKV-UHFFFAOYSA-N
Compound name
2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.06808 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.075356 170.5
[M+Na]+ 311.057298 180.2
[M-H]- 287.060804 174.0
[M+NH4]+ 306.101903 183.3
[M+K]+ 327.031238 171.8
[M+H-H2O]+ 271.065340 159.3
[M+HCOO]- 333.066281 185.3
[M+CH3COO]- 347.081931 204.9
[M+Na-2H]- 309.042746 172.1
[M]+ 288.06753142 166.6
[M]- 288.06862858 166.6
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.