CID 95310

787-07-5

Structural Information

Molecular Formula

C₁₂H₁₆O₆

SMILES

CCOC(=O)C1CC(=O)C(CC1=O)C(=O)OCC

InChI

InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-8H,3-6H2,1-2H3

InChIKey

KSKWGMNRWCYVAT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 200
Patents: 256.0947 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]+	257.10198	155.4
[M+Na]+	279.08392	163.7
[M+NH4]+	274.12852	160.1
[M+K]+	295.05786	160.7
[M-H]-	255.08742	153.6
[M+Na-2H]-	277.06937	156.1
[M]+	256.09415	155.5
[M]-	256.09525	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe