CID 90328

23996-55-6

Structural Information

Molecular Formula

C₇H₉N₃

SMILES

CC1=NC=CN1CCC#N

InChI

InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3

InChIKey

SESYNEDUKZDRJL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13075
Patents: 135.07965 Da
Monoisotopic Mass: 0.0
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]+	136.08693	124.0
[M+Na]+	158.06887	134.5
[M-H]-	134.07237	124.4
[M+NH4]+	153.11347	142.8
[M+K]+	174.04281	132.6
[M+H-H2O]+	118.07691	110.1
[M+HCOO]-	180.07785	143.5
[M+CH3COO]-	194.09350	186.3
[M+Na-2H]-	156.05432	130.0
[M]+	135.07910	120.0
[M]-	135.08020	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe