CID 571736

4-methyl-1h-imidazole-2-carbonitrile

Structural Information

Molecular Formula

C₅H₅N₃

SMILES

CC1=CN=C(N1)C#N

InChI

InChI=1S/C5H5N3/c1-4-3-7-5(2-6)8-4/h3H,1H3,(H,7,8)

InChIKey

SMSBRGXJBHXFMW-UHFFFAOYSA-N

Compound name

5-methyl-1H-imidazole-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 107.04835 Da
Monoisotopic Mass: 0.5
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]+	108.05563	117.9
[M+Na]+	130.03757	128.7
[M-H]-	106.04107	117.3
[M+NH4]+	125.08217	137.0
[M+K]+	146.01151	126.5
[M+H-H2O]+	90.045610	104.5
[M+HCOO]-	152.04655	136.6
[M+CH3COO]-	166.06220	178.4
[M+Na-2H]-	128.02302	124.2
[M]+	107.04780	111.4
[M]-	107.04890	111.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe