CID 79213

1-(3-methylbenzyl)piperazine

Structural Information

Molecular Formula

C₁₂H₁₈N₂

SMILES

CC1=CC(=CC=C1)CN2CCNCC2

InChI

InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3

InChIKey

VTEOTZPEMDQENX-UHFFFAOYSA-N

Compound name

1-[(3-methylphenyl)methyl]piperazine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 197
Patents: 190.147 Da
Monoisotopic Mass: 1.5
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]+	191.15428	145.1
[M+Na]+	213.13622	150.1
[M-H]-	189.13972	146.6
[M+NH4]+	208.18082	161.0
[M+K]+	229.11016	146.0
[M+H-H2O]+	173.14426	136.7
[M+HCOO]-	235.14520	161.7
[M+CH3COO]-	249.16085	155.7
[M+Na-2H]-	211.12167	150.1
[M]+	190.14645	138.7
[M]-	190.14755	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe