CID 118096

33668-25-6

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCOC(=O)C1CCCC(=O)C1

InChI

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

InChIKey

YLRVJPQVDQQBOX-UHFFFAOYSA-N

Compound name

ethyl 3-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 454
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	135.7
[M+Na]+	193.08352	141.3
[M-H]-	169.08702	138.7
[M+NH4]+	188.12812	156.0
[M+K]+	209.05746	140.9
[M+H-H2O]+	153.09156	130.3
[M+HCOO]-	215.09250	156.1
[M+CH3COO]-	229.10815	178.1
[M+Na-2H]-	191.06897	139.2
[M]+	170.09375	134.0
[M]-	170.09485	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe