CID 3074859

Piperazine, 1-(1,3-dioxobutyl)-4-(2-pyrimidinyl)-

Structural Information

Molecular Formula

C₁₂H₁₆N₄O₂

SMILES

CC(=O)CC(=O)N1CCN(CC1)C2=NC=CC=N2

InChI

InChI=1S/C12H16N4O2/c1-10(17)9-11(18)15-5-7-16(8-6-15)12-13-3-2-4-14-12/h2-4H,5-9H2,1H3

InChIKey

PMWSNEJBNSBQFL-UHFFFAOYSA-N

Compound name

1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 248.12732 Da
Monoisotopic Mass: -0.2
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]+	249.134596	158.1
[M+Na]+	271.116538	163.5
[M-H]-	247.120044	158.4
[M+NH4]+	266.161143	169.0
[M+K]+	287.090478	160.6
[M+H-H2O]+	231.124580	147.6
[M+HCOO]-	293.125521	172.2
[M+CH3COO]-	307.141171	192.8
[M+Na-2H]-	269.101986	161.3
[M]+	248.12677142	154.7
[M]-	248.12786858	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe