CID 175173

72797-27-4

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCOC(=O)C1=C(CCCC1(C)C)C

InChI

InChI=1S/C12H20O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h5-8H2,1-4H3

InChIKey

HTOAQPONCSAVNJ-UHFFFAOYSA-N

Compound name

ethyl 2,6,6-trimethylcyclohexene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 196.14633 Da
Monoisotopic Mass: 3.2
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]+	197.15361	143.8
[M+Na]+	219.13555	150.8
[M-H]-	195.13905	147.4
[M+NH4]+	214.18015	165.7
[M+K]+	235.10949	149.9
[M+H-H2O]+	179.14359	139.2
[M+HCOO]-	241.14453	164.2
[M+CH3COO]-	255.16018	186.3
[M+Na-2H]-	217.12100	147.2
[M]+	196.14578	144.6
[M]-	196.14688	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe