CID 90327

23996-25-0

Structural Information

Molecular Formula

C₉H₁₃N₃

SMILES

CCC1=NC(=CN1CCC#N)C

InChI

InChI=1S/C9H13N3/c1-3-9-11-8(2)7-12(9)6-4-5-10/h7H,3-4,6H2,1-2H3

InChIKey

UIDDPPKZYZTEGS-UHFFFAOYSA-N

Compound name

3-(2-ethyl-4-methylimidazol-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 14408
Patents: 163.11095 Da
Monoisotopic Mass: 0.9
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]+	164.118226	131.7
[M+Na]+	186.100168	142.2
[M-H]-	162.103674	132.1
[M+NH4]+	181.144773	149.7
[M+K]+	202.074108	139.9
[M+H-H2O]+	146.108210	117.7
[M+HCOO]-	208.109151	150.6
[M+CH3COO]-	222.124801	192.7
[M+Na-2H]-	184.085616	136.1
[M]+	163.11040142	128.6
[M]-	163.11149858	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe