CID 5054035

Ethyl 2-(5,5-dimethyl-3-oxo-1-cyclohexenyloxy)acetate

Structural Information

Molecular Formula
C12H18O4
SMILES
CCOC(=O)COC1=CC(=O)CC(C1)(C)C
InChI
InChI=1S/C12H18O4/c1-4-15-11(14)8-16-10-5-9(13)6-12(2,3)7-10/h5H,4,6-8H2,1-3H3
InChIKey
LASWQVHOTADXQP-UHFFFAOYSA-N
Compound name
ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 148.3
[M+Na]+ 249.109728 155.5
[M-H]- 225.113234 151.9
[M+NH4]+ 244.154333 168.8
[M+K]+ 265.083668 155.1
[M+H-H2O]+ 209.117770 143.4
[M+HCOO]- 271.118711 169.4
[M+CH3COO]- 285.134361 189.5
[M+Na-2H]- 247.095176 152.0
[M]+ 226.11996142 151.4
[M]- 226.12105858 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.