CID 14983612

3-(1h-imidazol-4-yl)propanenitrile hydrochloride

Structural Information

Molecular Formula

C₆H₇N₃

SMILES

C1=C(NC=N1)CCC#N

InChI

InChI=1S/C6H7N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,1-2H2,(H,8,9)

InChIKey

YKQYRFMFIZBNIN-UHFFFAOYSA-N

Compound name

3-(1H-imidazol-5-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 121.063995 Da
Monoisotopic Mass: -0.1
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	121.9
[M+Na]+	144.05321	131.5
[M-H]-	120.05672	120.8
[M+NH4]+	139.09782	140.2
[M+K]+	160.02715	129.1
[M+H-H2O]+	104.06126	108.0
[M+HCOO]-	166.06220	140.3
[M+CH3COO]-	180.07785	180.2
[M+Na-2H]-	142.03866	128.4
[M]+	121.06345	115.4
[M]-	121.06454	115.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe