CID 317638

Ethyl 4-oxocyclohexanecarboxylate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCOC(=O)C1CCC(=O)CC1

InChI

InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3

InChIKey

ZXYAWONOWHSQRU-UHFFFAOYSA-N

Compound name

ethyl 4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3901
Patents: 170.0943 Da
Monoisotopic Mass: 0.6
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]+	171.10158	137.0
[M+Na]+	193.08352	146.9
[M+NH4]+	188.12812	144.7
[M+K]+	209.05746	141.8
[M-H]-	169.08702	137.7
[M+Na-2H]-	191.06897	140.8
[M]+	170.09375	138.2
[M]-	170.09485	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe