CID 7537616

112809-25-3

Structural Information

Molecular Formula

C₁₀H₈N₄

SMILES

C1=CC(=CC=C1CN2C=NC=N2)C#N

InChI

InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2

InChIKey

HQLYWHSJALKYOV-UHFFFAOYSA-N

Compound name

4-(1,2,4-triazol-1-ylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 65
Patents: 184.07489 Da
Monoisotopic Mass: 0.6
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]+	185.08217	142.1
[M+Na]+	207.06411	155.4
[M+NH4]+	202.10871	146.6
[M+K]+	223.03805	146.9
[M-H]-	183.06761	137.0
[M+Na-2H]-	205.04956	148.0
[M]+	184.07434	141.7
[M]-	184.07544	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe