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: 74
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]+	122.071271	120.1
[M+Na]+	144.053213	130.9
[M-H]-	120.056719	120.6
[M+NH4]+	139.097818	139.3
[M+K]+	160.027153	129.3
[M+H-H2O]+	104.061255	106.3
[M+HCOO]-	166.062196	139.9
[M+CH3COO]-	180.077846	183.6
[M+Na-2H]-	142.038661	126.5
[M]+	121.06344642	115.7
[M]-	121.06454358	115.7

Literature stripe

literature stripe

Patent stripe

patents stripe