CID 70729

4,5-dicyanoimidazole

Structural Information

Molecular Formula
C5H2N4
SMILES
C1=NC(=C(N1)C#N)C#N
InChI
InChI=1S/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9)
InChIKey
XGDRLCRGKUCBQL-UHFFFAOYSA-N
Compound name
1H-imidazole-4,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

6098
Patents

118.02795 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.035226 134.9
[M+Na]+ 141.017168 144.8
[M-H]- 117.020674 135.0
[M+NH4]+ 136.061773 148.1
[M+K]+ 156.991108 142.4
[M+H-H2O]+ 101.025210 118.3
[M+HCOO]- 163.026151 146.4
[M+CH3COO]- 177.041801 204.2
[M+Na-2H]- 139.002616 138.1
[M]+ 118.02740142 125.4
[M]- 118.02849858 125.4
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