CID 317753

Diethyl 2-oxo-1,3-cyclohexanedipropionate

Structural Information

Molecular Formula
C16H26O5
SMILES
CCOC(=O)CCC1CCCC(C1=O)CCC(=O)OCC
InChI
InChI=1S/C16H26O5/c1-3-20-14(17)10-8-12-6-5-7-13(16(12)19)9-11-15(18)21-4-2/h12-13H,3-11H2,1-2H3
InChIKey
SXEGZONRXURZQK-UHFFFAOYSA-N
Compound name
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-oxocyclohexyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

298.178 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.18528 170.9
[M+Na]+ 321.16722 174.4
[M-H]- 297.17072 173.0
[M+NH4]+ 316.21182 186.1
[M+K]+ 337.14116 173.3
[M+H-H2O]+ 281.17526 164.3
[M+HCOO]- 343.17620 188.5
[M+CH3COO]- 357.19185 203.9
[M+Na-2H]- 319.15267 169.0
[M]+ 298.17745 173.7
[M]- 298.17855 173.7
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

patents stripe