CID 78777

5-amino-1h-imidazole-4-carbonitrile

Structural Information

Molecular Formula
C4H4N4
SMILES
C1=NC(=C(N1)C#N)N
InChI
InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)
InChIKey
XEPBRDBFOSKYCF-UHFFFAOYSA-N
Compound name
4-amino-1H-imidazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

326
Patents

108.043594 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.05087 118.9
[M+Na]+ 131.03281 129.1
[M-H]- 107.03632 118.0
[M+NH4]+ 126.07742 137.3
[M+K]+ 147.00675 127.1
[M+H-H2O]+ 91.040854 105.2
[M+HCOO]- 153.04180 138.2
[M+CH3COO]- 167.05744 179.5
[M+Na-2H]- 129.01826 124.9
[M]+ 108.04305 110.5
[M]- 108.04414 110.5
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