CID 557278

1h-imidazole-1-propanenitrile

Structural Information

Molecular Formula

C₆H₇N₃

SMILES

C1=CN(C=N1)CCC#N

InChI

InChI=1S/C6H7N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1,4H2

InChIKey

XEQIISVRKIKCLQ-UHFFFAOYSA-N

Compound name

3-imidazol-1-ylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 204
Patents: 121.063995 Da
Monoisotopic Mass: -0.4
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	120.3
[M+Na]+	144.053213	130.3
[M-H]-	120.056719	120.4
[M+NH4]+	139.097818	139.2
[M+K]+	160.027153	128.6
[M+H-H2O]+	104.061255	106.1
[M+HCOO]-	166.062196	140.0
[M+CH3COO]-	180.077846	182.6
[M+Na-2H]-	142.038661	127.3
[M]+	121.06344642	115.5
[M]-	121.06454358	115.5

Literature stripe

literature stripe

Patent stripe

patents stripe