CID 95399

Diethyl 2,3-diacetylsuccinate

Structural Information

Molecular Formula

C₁₂H₁₈O₆

SMILES

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

InChI

InChI=1S/C12H18O6/c1-5-17-11(15)9(7(3)13)10(8(4)14)12(16)18-6-2/h9-10H,5-6H2,1-4H3

InChIKey

GJEDSIHWCPPJFN-UHFFFAOYSA-N

Compound name

diethyl 2,3-diacetylbutanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 41
Patents: 258.11035 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]+	259.11763	157.4
[M+Na]+	281.09957	163.0
[M+NH4]+	276.14417	160.4
[M+K]+	297.07351	162.6
[M-H]-	257.10307	152.3
[M+Na-2H]-	279.08502	155.7
[M]+	258.10980	156.0
[M]-	258.11090	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe