CID 358296

33646-18-3

Structural Information

Molecular Formula

C₁₁H₁₆O₅

SMILES

COC(=O)C(C1CCCC(=O)C1)C(=O)OC

InChI

InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3

InChIKey

XRRVFMYYAGGSJO-UHFFFAOYSA-N

Compound name

dimethyl 2-(3-oxocyclohexyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
Patents: 228.09978 Da
Monoisotopic Mass: 0.8
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]+	229.10706	149.9
[M+Na]+	251.08900	157.8
[M+NH4]+	246.13360	155.6
[M+K]+	267.06294	155.0
[M-H]-	227.09250	148.7
[M+Na-2H]-	249.07445	151.6
[M]+	228.09923	150.1
[M]-	228.10033	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe