CID 79561

Dimethyl 3-oxoadipate

Structural Information

Molecular Formula

C₈H₁₂O₅

SMILES

COC(=O)CCC(=O)CC(=O)OC

InChI

InChI=1S/C8H12O5/c1-12-7(10)4-3-6(9)5-8(11)13-2/h3-5H2,1-2H3

InChIKey

CMGTZMRSJJKAPM-UHFFFAOYSA-N

Compound name

dimethyl 3-oxohexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 53
Patents: 188.06847 Da
Monoisotopic Mass: -0.3
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]+	189.075746	138.2
[M+Na]+	211.057688	144.8
[M-H]-	187.061194	138.4
[M+NH4]+	206.102293	157.7
[M+K]+	227.031628	146.1
[M+H-H2O]+	171.065730	133.1
[M+HCOO]-	233.066671	160.2
[M+CH3COO]-	247.082321	181.7
[M+Na-2H]-	209.043136	140.7
[M]+	188.06792142	143.4
[M]-	188.06901858	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe