CID 559033

2-benzylpiperazine

Structural Information

Molecular Formula

C₁₁H₁₆N₂

SMILES

C1CNC(CN1)CC2=CC=CC=C2

InChI

InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h1-5,11-13H,6-9H2

InChIKey

RITMXTLCKYLIKW-UHFFFAOYSA-N

Compound name

2-benzylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 540
Patents: 176.13135 Da
Monoisotopic Mass: 1.2
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]+	177.138626	140.9
[M+Na]+	199.120568	144.9
[M-H]-	175.124074	140.8
[M+NH4]+	194.165173	156.2
[M+K]+	215.094508	140.2
[M+H-H2O]+	159.128610	132.7
[M+HCOO]-	221.129551	156.3
[M+CH3COO]-	235.145201	150.9
[M+Na-2H]-	197.106016	146.7
[M]+	176.13080142	131.9
[M]-	176.13189858	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe