CID 13163

Diethyl glutarate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CCOC(=O)CCCC(=O)OCC

InChI

InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3

InChIKey

OUWSNHWQZPEFEX-UHFFFAOYSA-N

Compound name

diethyl pentanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 7261
Patents: 188.10486 Da
Monoisotopic Mass: 1.0
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]+	189.11214	142.1
[M+Na]+	211.09408	148.3
[M-H]-	187.09758	142.1
[M+NH4]+	206.13868	161.9
[M+K]+	227.06802	149.0
[M+H-H2O]+	171.10212	136.9
[M+HCOO]-	233.10306	164.4
[M+CH3COO]-	247.11871	182.7
[M+Na-2H]-	209.07953	145.2
[M]+	188.10431	147.6
[M]-	188.10541	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe