CID 96259

Diethyl 3-hydroxyglutarate

Structural Information

Molecular Formula

C₉H₁₆O₅

SMILES

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

InChI

InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3

InChIKey

OLLQYIBTJXUEEX-UHFFFAOYSA-N

Compound name

diethyl 3-hydroxypentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 465
Patents: 204.09978 Da
Monoisotopic Mass: 0.0
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]+	205.10706	145.6
[M+Na]+	227.08900	151.0
[M-H]-	203.09250	144.1
[M+NH4]+	222.13360	163.8
[M+K]+	243.06294	151.8
[M+H-H2O]+	187.09704	140.4
[M+HCOO]-	249.09798	165.5
[M+CH3COO]-	263.11363	183.0
[M+Na-2H]-	225.07445	146.9
[M]+	204.09923	149.9
[M]-	204.10033	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe