CID 100968

59151-19-8

Structural Information

Molecular Formula
C15H24O3
SMILES
CCCCCC1CC(=O)C=C(C1C(=O)OCC)C
InChI
InChI=1S/C15H24O3/c1-4-6-7-8-12-10-13(16)9-11(3)14(12)15(17)18-5-2/h9,12,14H,4-8,10H2,1-3H3
InChIKey
ZJLHQWGPVWXKME-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

106
Patents

252.17255 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 159.7
[M+Na]+ 275.16177 165.6
[M-H]- 251.16527 162.7
[M+NH4]+ 270.20637 177.4
[M+K]+ 291.13571 163.7
[M+H-H2O]+ 235.16981 153.7
[M+HCOO]- 297.17075 179.5
[M+CH3COO]- 311.18640 198.2
[M+Na-2H]- 273.14722 159.7
[M]+ 252.17200 162.4
[M]- 252.17310 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe