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

4758
Patents

190.08412 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.