CID 1236449

112809-54-8

Structural Information

Molecular Formula

C₁₁H₉N₃

SMILES

C1=CC(=CC=C1CN2C=CN=C2)C#N

InChI

InChI=1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2

InChIKey

LUSFCTSUDCCYLQ-UHFFFAOYSA-N

Compound name

4-(imidazol-1-ylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 167
Patents: 183.07965 Da
Monoisotopic Mass: 1.3
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]+	184.08693	138.7
[M+Na]+	206.06887	149.3
[M-H]-	182.07237	141.2
[M+NH4]+	201.11347	155.2
[M+K]+	222.04281	144.4
[M+H-H2O]+	166.07691	123.4
[M+HCOO]-	228.07785	158.2
[M+CH3COO]-	242.09350	150.4
[M+Na-2H]-	204.05432	144.4
[M]+	183.07910	133.4
[M]-	183.08020	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe