CID 22925160

1093114-80-7

Structural Information

Molecular Formula

C₉H₁₀N₂O₃

SMILES

CCOC(=O)CC(=O)C1=NC=CC=N1

InChI

InChI=1S/C9H10N2O3/c1-2-14-8(13)6-7(12)9-10-4-3-5-11-9/h3-5H,2,6H2,1H3

InChIKey

YXQVCDKVZVKIHC-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-3-pyrimidin-2-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 194.06914 Da
Monoisotopic Mass: 0.6
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]+	195.076416	139.9
[M+Na]+	217.058358	147.4
[M-H]-	193.061864	140.7
[M+NH4]+	212.102963	156.3
[M+K]+	233.032298	146.5
[M+H-H2O]+	177.066400	132.2
[M+HCOO]-	239.067341	161.0
[M+CH3COO]-	253.082991	182.0
[M+Na-2H]-	215.043806	145.9
[M]+	194.06859142	142.4
[M]-	194.06968858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe