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

2
Annotation Hits: 0
References: 16719
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]+	164.11823	131.7
[M+Na]+	186.10017	142.2
[M-H]-	162.10367	132.1
[M+NH4]+	181.14477	149.7
[M+K]+	202.07411	139.9
[M+H-H2O]+	146.10821	117.7
[M+HCOO]-	208.10915	150.6
[M+CH3COO]-	222.12480	192.7
[M+Na-2H]-	184.08562	136.1
[M]+	163.11040	128.6
[M]-	163.11150	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe