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 158.1
[M+Na]+ 271.11654 163.5
[M-H]- 247.12004 158.4
[M+NH4]+ 266.16114 169.0
[M+K]+ 287.09048 160.6
[M+H-H2O]+ 231.12458 147.6
[M+HCOO]- 293.12552 172.2
[M+CH3COO]- 307.14117 192.8
[M+Na-2H]- 269.10199 161.3
[M]+ 248.12677 154.7
[M]- 248.12787 154.7
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

patents stripe