CID 103616

52263-19-1

Structural Information

Molecular Formula

C₁₄H₂₂O₅

SMILES

CCOC(=O)C(C)(C1CCCC(=O)C1)C(=O)OCC

InChI

InChI=1S/C14H22O5/c1-4-18-12(16)14(3,13(17)19-5-2)10-7-6-8-11(15)9-10/h10H,4-9H2,1-3H3

InChIKey

KPEKBXBXLPRFIW-UHFFFAOYSA-N

Compound name

diethyl 2-methyl-2-(3-oxocyclohexyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 270.14673 Da
Monoisotopic Mass: 1.9
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]+	271.15401	161.8
[M+Na]+	293.13595	169.1
[M+NH4]+	288.18055	166.9
[M+K]+	309.10989	166.1
[M-H]-	269.13945	160.1
[M+Na-2H]-	291.12140	163.1
[M]+	270.14618	161.9
[M]-	270.14728	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe