CID 3022450

Ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate

Structural Information

Molecular Formula
C15H24O3
SMILES
CCCCCCC1=CC(=O)CCC1C(=O)OCC
InChI
InChI=1S/C15H24O3/c1-3-5-6-7-8-12-11-13(16)9-10-14(12)15(17)18-4-2/h11,14H,3-10H2,1-2H3
InChIKey
VAFVKZPVSZARCO-UHFFFAOYSA-N
Compound name
ethyl 2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.17255 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.179826 160.8
[M+Na]+ 275.161768 165.7
[M-H]- 251.165274 163.4
[M+NH4]+ 270.206373 178.1
[M+K]+ 291.135708 163.7
[M+H-H2O]+ 235.169810 154.4
[M+HCOO]- 297.170751 180.5
[M+CH3COO]- 311.186401 197.0
[M+Na-2H]- 273.147216 161.3
[M]+ 252.17200142 163.1
[M]- 252.17309858 163.1
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.