CID 83111

1-(3-methylphenyl)piperazine

Structural Information

Molecular Formula

C₁₁H₁₆N₂

SMILES

CC1=CC(=CC=C1)N2CCNCC2

InChI

InChI=1S/C11H16N2/c1-10-3-2-4-11(9-10)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3

InChIKey

JIWHIRLNKIUYSM-UHFFFAOYSA-N

Compound name

1-(3-methylphenyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1407
Patents: 176.13135 Da
Monoisotopic Mass: 1.8
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]+	177.138626	140.7
[M+Na]+	199.120568	146.0
[M-H]-	175.124074	142.4
[M+NH4]+	194.165173	157.1
[M+K]+	215.094508	142.3
[M+H-H2O]+	159.128610	132.4
[M+HCOO]-	221.129551	157.6
[M+CH3COO]-	235.145201	151.7
[M+Na-2H]-	197.106016	146.2
[M]+	176.13080142	133.9
[M]-	176.13189858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe