CID 94866

6289-46-9

Structural Information

Molecular Formula

C₁₀H₁₂O₆

SMILES

COC(=O)C1CC(=O)C(CC1=O)C(=O)OC

InChI

InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3

InChIKey

MHKKFFHWMKEBDW-UHFFFAOYSA-N

Compound name

dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 698
Patents: 228.06339 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]+	229.07067	146.7
[M+Na]+	251.05261	155.5
[M+NH4]+	246.09721	151.8
[M+K]+	267.02655	152.9
[M-H]-	227.05611	145.1
[M+Na-2H]-	249.03806	148.0
[M]+	228.06284	146.9
[M]-	228.06394	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe