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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.13460 157.4
[M+Na]+ 271.11654 168.8
[M+NH4]+ 266.16114 162.8
[M+K]+ 287.09048 163.9
[M-H]- 247.12004 157.6
[M+Na-2H]- 269.10199 163.0
[M]+ 248.12677 158.7
[M]- 248.12787 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.