CID 24197

Diethyl malate

Structural Information

Molecular Formula

C₈H₁₄O₅

SMILES

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

InChI

InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

InChIKey

VKNUORWMCINMRB-UHFFFAOYSA-N

Compound name

diethyl 2-hydroxybutanedioate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 23
References: 4561
Patents: 190.08412 Da
Monoisotopic Mass: 0.1
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]+	191.09140	140.9
[M+Na]+	213.07334	146.7
[M-H]-	189.07684	139.6
[M+NH4]+	208.11794	159.7
[M+K]+	229.04728	147.7
[M+H-H2O]+	173.08138	135.9
[M+HCOO]-	235.08232	161.2
[M+CH3COO]-	249.09797	180.0
[M+Na-2H]-	211.05879	142.7
[M]+	190.08357	144.8
[M]-	190.08467	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe