CID 15384083

Diethyl citrate

Structural Information

Molecular Formula

C₁₀H₁₆O₇

SMILES

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

InChI

InChI=1S/C10H16O7/c1-3-16-8(13)6-10(15,5-7(11)12)9(14)17-4-2/h15H,3-6H2,1-2H3,(H,11,12)

InChIKey

KGYXYKHTHJPEBX-UHFFFAOYSA-N

Compound name

5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 1479
Patents: 248.0896 Da
Monoisotopic Mass: -0.6
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]+	249.09688	152.4
[M+Na]+	271.07882	157.4
[M-H]-	247.08232	149.6
[M+NH4]+	266.12342	167.9
[M+K]+	287.05276	158.1
[M+H-H2O]+	231.08686	147.6
[M+HCOO]-	293.08780	169.6
[M+CH3COO]-	307.10345	187.3
[M+Na-2H]-	269.06427	154.1
[M]+	248.08905	156.9
[M]-	248.09015	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe