CID 90877

23068-96-4

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCOC(=O)C1C(=CC(=O)CC1(C)C)C

InChI

InChI=1S/C12H18O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,10H,5,7H2,1-4H3

InChIKey

ZJFLUTUHAQHFCA-UHFFFAOYSA-N

Compound name

ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 210.1256 Da
Monoisotopic Mass: 1.6
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]+	211.13288	147.2
[M+Na]+	233.11482	158.4
[M+NH4]+	228.15942	155.9
[M+K]+	249.08876	151.2
[M-H]-	209.11832	148.1
[M+Na-2H]-	231.10027	152.5
[M]+	210.12505	149.0
[M]-	210.12615	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe