CID 3074860

1-piperazinepropanoic acid, beta-oxo-4-(2-pyrimidinyl)-, ethyl ester

Structural Information

Molecular Formula
C13H18N4O3
SMILES
CCOC(=O)CC(=O)N1CCN(CC1)C2=NC=CC=N2
InChI
InChI=1S/C13H18N4O3/c1-2-20-12(19)10-11(18)16-6-8-17(9-7-16)13-14-4-3-5-15-13/h3-5H,2,6-10H2,1H3
InChIKey
PSHWHAAJKLYULP-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.13788 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14516 165.3
[M+Na]+ 301.12710 170.1
[M-H]- 277.13060 165.4
[M+NH4]+ 296.17170 175.0
[M+K]+ 317.10104 167.6
[M+H-H2O]+ 261.13514 154.4
[M+HCOO]- 323.13608 179.2
[M+CH3COO]- 337.15173 197.2
[M+Na-2H]- 299.11255 168.0
[M]+ 278.13733 163.6
[M]- 278.13843 163.6
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