CID 81576

Diethyl 3-oxoadipate

Structural Information

Molecular Formula

C₁₀H₁₆O₅

SMILES

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

InChI

InChI=1S/C10H16O5/c1-3-14-9(12)6-5-8(11)7-10(13)15-4-2/h3-7H2,1-2H3

InChIKey

ONRIYMIXCUUSNS-UHFFFAOYSA-N

Compound name

diethyl 3-oxohexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 161
Patents: 216.09978 Da
Monoisotopic Mass: 0.5
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]+	217.10706	147.6
[M+Na]+	239.08900	153.4
[M-H]-	215.09250	147.5
[M+NH4]+	234.13360	166.1
[M+K]+	255.06294	154.2
[M+H-H2O]+	199.09704	142.2
[M+HCOO]-	261.09798	169.0
[M+CH3COO]-	275.11363	187.7
[M+Na-2H]-	237.07445	149.1
[M]+	216.09923	153.6
[M]-	216.10033	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe