CID 112039

Dimethyl acetylsuccinate

Structural Information

Molecular Formula

C₈H₁₂O₅

SMILES

CC(=O)C(CC(=O)OC)C(=O)OC

InChI

InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3

InChIKey

XREKLQOUFWBSFH-UHFFFAOYSA-N

Compound name

dimethyl 2-acetylbutanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 2606
Patents: 188.06847 Da
Monoisotopic Mass: -0.2
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]+	189.075746	137.8
[M+Na]+	211.057688	144.3
[M-H]-	187.061194	138.2
[M+NH4]+	206.102293	157.3
[M+K]+	227.031628	146.1
[M+H-H2O]+	171.065730	133.0
[M+HCOO]-	233.066671	159.0
[M+CH3COO]-	247.082321	182.7
[M+Na-2H]-	209.043136	139.2
[M]+	188.06792142	142.4
[M]-	188.06901858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe