CID 98162

13537-82-1

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CCOC(=O)C1CCC(CC1=O)C

InChI

InChI=1S/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3

InChIKey

FFVHHWOJYFCNJP-UHFFFAOYSA-N

Compound name

ethyl 4-methyl-2-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 134
Patents: 184.10994 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]+	185.117216	139.4
[M+Na]+	207.099158	145.5
[M-H]-	183.102664	142.6
[M+NH4]+	202.143763	159.4
[M+K]+	223.073098	144.9
[M+H-H2O]+	167.107200	134.1
[M+HCOO]-	229.108141	159.3
[M+CH3COO]-	243.123791	182.3
[M+Na-2H]-	205.084606	141.7
[M]+	184.10939142	138.4
[M]-	184.11048858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe