CID 97750

Diethyl 2-methyl-3-oxosuccinate

Structural Information

Molecular Formula

C₉H₁₄O₅

SMILES

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

InChI

InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3

InChIKey

OQOCQBJWOCRPQY-UHFFFAOYSA-N

Compound name

diethyl 2-methyl-3-oxobutanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 526
Patents: 202.08412 Da
Monoisotopic Mass: 1.3
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	144.0
[M+Na]+	225.07334	151.4
[M+NH4]+	220.11794	148.7
[M+K]+	241.04728	149.4
[M-H]-	201.07684	140.2
[M+Na-2H]-	223.05879	144.3
[M]+	202.08357	143.4
[M]-	202.08467	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe