CID 21149508

2-isopropyl-1h-imidazole-1-propiononitrile

Structural Information

Molecular Formula

C₉H₁₃N₃

SMILES

CC(C)C1=NC=CN1CCC#N

InChI

InChI=1S/C9H13N3/c1-8(2)9-11-5-7-12(9)6-3-4-10/h5,7-8H,3,6H2,1-2H3

InChIKey

SIALAAQDYFPPFQ-UHFFFAOYSA-N

Compound name

3-(2-propan-2-ylimidazol-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 260
Patents: 163.11095 Da
Monoisotopic Mass: 0.8
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	133.4
[M+Na]+	186.10017	142.9
[M-H]-	162.10367	133.6
[M+NH4]+	181.14477	151.1
[M+K]+	202.07411	140.9
[M+H-H2O]+	146.10821	119.2
[M+HCOO]-	208.10915	151.4
[M+CH3COO]-	222.12480	192.4
[M+Na-2H]-	184.08562	137.3
[M]+	163.11040	129.4
[M]-	163.11150	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe