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: 1
Patents: 278.13788 Da
Monoisotopic Mass: 0.3
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]+	279.145156	165.3
[M+Na]+	301.127098	170.1
[M-H]-	277.130604	165.4
[M+NH4]+	296.171703	175.0
[M+K]+	317.101038	167.6
[M+H-H2O]+	261.135140	154.4
[M+HCOO]-	323.136081	179.2
[M+CH3COO]-	337.151731	197.2
[M+Na-2H]-	299.112546	168.0
[M]+	278.13733142	163.6
[M]-	278.13842858	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe