CID 21865009

1-(pyridin-3-yl)piperazin-2-one

Structural Information

Molecular Formula

C₉H₁₁N₃O

SMILES

C1CN(C(=O)CN1)C2=CN=CC=C2

InChI

InChI=1S/C9H11N3O/c13-9-7-11-4-5-12(9)8-2-1-3-10-6-8/h1-3,6,11H,4-5,7H2

InChIKey

LCLQIOFEFBAKAH-UHFFFAOYSA-N

Compound name

1-pyridin-3-ylpiperazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 177.09021 Da
Monoisotopic Mass: -0.4
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]+	178.09749	139.0
[M+Na]+	200.07943	145.5
[M-H]-	176.08293	139.6
[M+NH4]+	195.12403	153.8
[M+K]+	216.05337	141.8
[M+H-H2O]+	160.08747	130.0
[M+HCOO]-	222.08841	155.6
[M+CH3COO]-	236.10406	150.0
[M+Na-2H]-	198.06488	145.5
[M]+	177.08966	132.8
[M]-	177.09076	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe