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

1
Annotation Hits: 21
References: 5857
Patents: 118.02795 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	119.03523	153.4
[M+Na]+	141.01717	161.6
[M+NH4]+	136.06177	153.8
[M+K]+	156.99111	152.9
[M-H]-	117.02067	142.2
[M+Na-2H]-	139.00262	152.6
[M]+	118.02740	150.0
[M]-	118.02850	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe