CID 2757948

1-(3-cyanobenzyl)piperazine

Structural Information

Molecular Formula

C₁₂H₁₅N₃

SMILES

C1CN(CCN1)CC2=CC(=CC=C2)C#N

InChI

InChI=1S/C12H15N3/c13-9-11-2-1-3-12(8-11)10-15-6-4-14-5-7-15/h1-3,8,14H,4-7,10H2

InChIKey

XDYXEYUQBGLAOZ-UHFFFAOYSA-N

Compound name

3-(piperazin-1-ylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 201.1266 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]+	202.13388	151.5
[M+Na]+	224.11582	163.5
[M+NH4]+	219.16042	156.3
[M+K]+	240.08976	153.0
[M-H]-	200.11932	147.1
[M+Na-2H]-	222.10127	155.9
[M]+	201.12605	151.1
[M]-	201.12715	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe