CID 66045

Diethyl 1,3-acetonedicarboxylate

Structural Information

Molecular Formula

C₉H₁₄O₅

SMILES

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

InChI

InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3

InChIKey

ZSANYRMTSBBUCA-UHFFFAOYSA-N

Compound name

diethyl 3-oxopentanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1886
Patents: 202.08412 Da
Monoisotopic Mass: 0.7
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]+	203.09140	144.2
[M+Na]+	225.07334	152.0
[M+NH4]+	220.11794	149.1
[M+K]+	241.04728	149.2
[M-H]-	201.07684	140.7
[M+Na-2H]-	223.05879	144.8
[M]+	202.08357	143.8
[M]-	202.08467	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe