CID 45099721

1-(pyrimidin-2-yl)piperazin-2-one dihydrochloride

Structural Information

Molecular Formula

C₈H₁₀N₄O

SMILES

C1CN(C(=O)CN1)C2=NC=CC=N2

InChI

InChI=1S/C8H10N4O/c13-7-6-9-4-5-12(7)8-10-2-1-3-11-8/h1-3,9H,4-6H2

InChIKey

XCXAMWMCBMTBOL-UHFFFAOYSA-N

Compound name

1-pyrimidin-2-ylpiperazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 178.08546 Da
Monoisotopic Mass: -0.7
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]+	179.09274	139.9
[M+Na]+	201.07468	146.9
[M-H]-	177.07818	139.1
[M+NH4]+	196.11928	153.2
[M+K]+	217.04862	143.1
[M+H-H2O]+	161.08272	130.2
[M+HCOO]-	223.08366	155.3
[M+CH3COO]-	237.09931	150.4
[M+Na-2H]-	199.06013	146.8
[M]+	178.08491	133.8
[M]-	178.08601	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe