CID 763870

91560-85-9

Structural Information

Molecular Formula

C₁₂H₁₇BrN₂

SMILES

CN1CCN(CC1)CC2=CC=CC=C2Br

InChI

InChI=1S/C12H17BrN2/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13/h2-5H,6-10H2,1H3

InChIKey

RVWWFPDZELZLQA-UHFFFAOYSA-N

Compound name

1-[(2-bromophenyl)methyl]-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 268.0575 Da
Monoisotopic Mass: 2.3
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]+	269.064776	154.2
[M+Na]+	291.046718	163.6
[M-H]-	267.050224	160.0
[M+NH4]+	286.091323	171.8
[M+K]+	307.020658	152.1
[M+H-H2O]+	251.054760	152.5
[M+HCOO]-	313.055701	170.2
[M+CH3COO]-	327.071351	194.3
[M+Na-2H]-	289.032166	160.0
[M]+	268.05695142	169.1
[M]-	268.05804858	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe