CID 343902

Nsc635178

Structural Information

Molecular Formula
C18H22O5
SMILES
CCOC(=O)C1CC(CCC1=O)(C2=CC=CC=C2)C(=O)OCC
InChI
InChI=1S/C18H22O5/c1-3-22-16(20)14-12-18(11-10-15(14)19,17(21)23-4-2)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKey
YVGYXBBYJKQLKN-UHFFFAOYSA-N
Compound name
diethyl 4-oxo-1-phenylcyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.14673 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15401 173.5
[M+Na]+ 341.13595 178.1
[M-H]- 317.13945 179.3
[M+NH4]+ 336.18055 189.3
[M+K]+ 357.10989 176.6
[M+H-H2O]+ 301.14399 166.3
[M+HCOO]- 363.14493 191.8
[M+CH3COO]- 377.16058 205.2
[M+Na-2H]- 339.12140 174.2
[M]+ 318.14618 174.6
[M]- 318.14728 174.6
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.