CID 876852

1-(3-bromobenzyl)piperazine

Structural Information

Molecular Formula

C₁₁H₁₅BrN₂

SMILES

C1CN(CCN1)CC2=CC(=CC=C2)Br

InChI

InChI=1S/C11H15BrN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2

InChIKey

TUKZQYYLUARXKM-UHFFFAOYSA-N

Compound name

1-[(3-bromophenyl)methyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 254.04185 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]+	255.049126	150.6
[M+Na]+	277.031068	159.0
[M-H]-	253.034574	154.9
[M+NH4]+	272.075673	167.7
[M+K]+	293.005008	146.9
[M+H-H2O]+	237.039110	149.2
[M+HCOO]-	299.040051	165.5
[M+CH3COO]-	313.055701	162.9
[M+Na-2H]-	275.016516	157.1
[M]+	254.04130142	163.0
[M]-	254.04239858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe