CID 66951

Diethyl oxalacetate

Structural Information

Molecular Formula

C₈H₁₂O₅

SMILES

CCOC(=O)CC(=O)C(=O)OCC

InChI

InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3

InChIKey

JDXYSCUOABNLIR-UHFFFAOYSA-N

Compound name

diethyl 2-oxobutanedioate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 994
Patents: 188.06847 Da
Monoisotopic Mass: 0.8
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]+	189.07575	138.2
[M+Na]+	211.05769	144.8
[M-H]-	187.06119	138.4
[M+NH4]+	206.10229	157.7
[M+K]+	227.03163	146.1
[M+H-H2O]+	171.06573	133.1
[M+HCOO]-	233.06667	160.2
[M+CH3COO]-	247.08232	181.7
[M+Na-2H]-	209.04314	140.7
[M]+	188.06792	143.4
[M]-	188.06902	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe