CID 86642886

1231930-25-8

Structural Information

Molecular Formula

C₁₂H₁₈BrN₃

SMILES

CCN1CCN(CC1)CC2=CN=C(C=C2)Br

InChI

InChI=1S/C12H18BrN3/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,2,5-8,10H2,1H3

InChIKey

DMNPLEDMMNWHTL-UHFFFAOYSA-N

Compound name

1-[(6-bromopyridin-3-yl)methyl]-4-ethylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 283.06842 Da
Monoisotopic Mass: 1.9
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]+	284.07570	157.6
[M+Na]+	306.05764	166.9
[M-H]-	282.06114	162.0
[M+NH4]+	301.10224	173.3
[M+K]+	322.03158	155.2
[M+H-H2O]+	266.06568	155.1
[M+HCOO]-	328.06662	172.3
[M+CH3COO]-	342.08227	196.9
[M+Na-2H]-	304.04309	163.4
[M]+	283.06787	172.9
[M]-	283.06897	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe