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]+ 289.07536 170.5
[M+Na]+ 311.05730 180.2
[M-H]- 287.06080 174.0
[M+NH4]+ 306.10190 183.3
[M+K]+ 327.03124 171.8
[M+H-H2O]+ 271.06534 159.3
[M+HCOO]- 333.06628 185.3
[M+CH3COO]- 347.08193 204.9
[M+Na-2H]- 309.04275 172.1
[M]+ 288.06753 166.6
[M]- 288.06863 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.