CID 3022419

Ethyl 2-hexyl-4-oxocyclohexanecarboxylate

Structural Information

Molecular Formula
C15H26O3
SMILES
CCCCCCC1CC(=O)CCC1C(=O)OCC
InChI
InChI=1S/C15H26O3/c1-3-5-6-7-8-12-11-13(16)9-10-14(12)15(17)18-4-2/h12,14H,3-11H2,1-2H3
InChIKey
DJUSCERMQZVELF-UHFFFAOYSA-N
Compound name
ethyl 2-hexyl-4-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.195476 162.5
[M+Na]+ 277.177418 166.5
[M-H]- 253.180924 164.7
[M+NH4]+ 272.222023 179.7
[M+K]+ 293.151358 164.6
[M+H-H2O]+ 237.185460 156.2
[M+HCOO]- 299.186401 180.8
[M+CH3COO]- 313.202051 197.4
[M+Na-2H]- 275.162866 162.1
[M]+ 254.18765142 163.4
[M]- 254.18874858 163.4
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.