CID 317753

Diethyl 2-oxo-1,3-cyclohexanedipropionate

Structural Information

Molecular Formula

C₁₆H₂₆O₅

SMILES

CCOC(=O)CCC1CCCC(C1=O)CCC(=O)OCC

InChI

InChI=1S/C16H26O5/c1-3-20-14(17)10-8-12-6-5-7-13(16(12)19)9-11-15(18)21-4-2/h12-13H,3-11H2,1-2H3

InChIKey

SXEGZONRXURZQK-UHFFFAOYSA-N

Compound name

ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-oxocyclohexyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 298.178 Da
Monoisotopic Mass: 2.1
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]+	299.185276	170.9
[M+Na]+	321.167218	174.4
[M-H]-	297.170724	173.0
[M+NH4]+	316.211823	186.1
[M+K]+	337.141158	173.3
[M+H-H2O]+	281.175260	164.3
[M+HCOO]-	343.176201	188.5
[M+CH3COO]-	357.191851	203.9
[M+Na-2H]-	319.152666	169.0
[M]+	298.17745142	173.7
[M]-	298.17854858	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe