CID 121003058

854446-52-9

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CCOC(=O)C1CCC(=O)C(C1(C)C)C

InChI

InChI=1S/C12H20O3/c1-5-15-11(14)9-6-7-10(13)8(2)12(9,3)4/h8-9H,5-7H2,1-4H3

InChIKey

WEWKDSKUVCTQRW-UHFFFAOYSA-N

Compound name

ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.14125 Da
Monoisotopic Mass: 2.0
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]+	213.148526	145.6
[M+Na]+	235.130468	152.7
[M-H]-	211.133974	149.2
[M+NH4]+	230.175073	166.9
[M+K]+	251.104408	152.0
[M+H-H2O]+	195.138510	141.4
[M+HCOO]-	257.139451	164.9
[M+CH3COO]-	271.155101	189.1
[M+Na-2H]-	233.115916	147.6
[M]+	212.14070142	146.1
[M]-	212.14179858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.