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

4
Annotation Hits: 2
References: 1994
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	142.9
[M+Na]+	225.07334	149.1
[M-H]-	201.07684	143.0
[M+NH4]+	220.11794	161.9
[M+K]+	241.04728	150.2
[M+H-H2O]+	185.08138	137.7
[M+HCOO]-	247.08232	164.6
[M+CH3COO]-	261.09797	184.7
[M+Na-2H]-	223.05879	144.9
[M]+	202.08357	148.5
[M]-	202.08467	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe