CID 69105

Diethyl ketomalonate

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

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

InChI

InChI=1S/C7H10O5/c1-3-11-6(9)5(8)7(10)12-4-2/h3-4H2,1-2H3

InChIKey

DBKKFIIYQGGHJO-UHFFFAOYSA-N

Compound name

diethyl 2-oxopropanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1338
Patents: 174.05283 Da
Monoisotopic Mass: 0.4
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]+	175.06011	135.6
[M+Na]+	197.04205	143.7
[M+NH4]+	192.08665	140.7
[M+K]+	213.01599	141.4
[M-H]-	173.04555	132.1
[M+Na-2H]-	195.02750	136.7
[M]+	174.05228	135.2
[M]-	174.05338	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe