CID 16414227

73406-97-0

Structural Information

Molecular Formula

C₉H₁₂BrN₃

SMILES

C1CN(CCN1)C2=NC=C(C=C2)Br

InChI

InChI=1S/C9H12BrN3/c10-8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2

InChIKey

UBJBNGGYLBVCJF-UHFFFAOYSA-N

Compound name

1-(5-bromo-2-pyridinyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 285
Patents: 241.02145 Da
Monoisotopic Mass: 1.3
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]+	242.028726	144.9
[M+Na]+	264.010668	154.2
[M-H]-	240.014174	148.2
[M+NH4]+	259.055273	161.3
[M+K]+	279.984608	142.4
[M+H-H2O]+	224.018710	143.2
[M+HCOO]-	286.019651	159.3
[M+CH3COO]-	300.035301	157.4
[M+Na-2H]-	261.996116	152.6
[M]+	241.02090142	157.3
[M]-	241.02199858	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe