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]+ 227.12779 150.8
[M+Na]+ 249.10973 161.1
[M+NH4]+ 244.15433 158.9
[M+K]+ 265.08367 154.2
[M-H]- 225.11323 151.0
[M+Na-2H]- 247.09518 155.8
[M]+ 226.11996 152.2
[M]- 226.12106 152.2
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.