CID 13000769

36978-53-7

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₄

SMILES

CCOC(=O)C1=CN=CN=C1C(=O)OCC

InChI

InChI=1S/C10H12N2O4/c1-3-15-9(13)7-5-11-6-12-8(7)10(14)16-4-2/h5-6H,3-4H2,1-2H3

InChIKey

SSEHRLNTVKILCW-UHFFFAOYSA-N

Compound name

diethyl pyrimidine-4,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 224.07971 Da
Monoisotopic Mass: 1.0
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]+	225.08699	147.0
[M+Na]+	247.06893	154.9
[M-H]-	223.07243	148.0
[M+NH4]+	242.11353	162.5
[M+K]+	263.04287	154.4
[M+H-H2O]+	207.07697	139.1
[M+HCOO]-	269.07791	167.9
[M+CH3COO]-	283.09356	187.6
[M+Na-2H]-	245.05438	151.7
[M]+	224.07916	151.6
[M]-	224.08026	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe