CID 817716

3984-53-0

Structural Information

Molecular Formula

C₆H₇N₃

SMILES

CN1C=CN=C1CC#N

InChI

InChI=1S/C6H7N3/c1-9-5-4-8-6(9)2-3-7/h4-5H,2H2,1H3

InChIKey

FCQJYRPVEODPHA-UHFFFAOYSA-N

Compound name

2-(1-methylimidazol-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 121.063995 Da
Monoisotopic Mass: -0.3
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]+	122.07127	124.5
[M+Na]+	144.05321	136.1
[M+NH4]+	139.09782	129.3
[M+K]+	160.02715	128.8
[M-H]-	120.05672	117.9
[M+Na-2H]-	142.03866	128.3
[M]+	121.06345	123.3
[M]-	121.06454	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe