CID 366551

Ethyl 4-oxo-1-phenylcyclohexanecarboxylate

Structural Information

Molecular Formula
C15H18O3
SMILES
CCOC(=O)C1(CCC(=O)CC1)C2=CC=CC=C2
InChI
InChI=1S/C15H18O3/c1-2-18-14(17)15(10-8-13(16)9-11-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKey
SYBVWVIZANWJOR-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-1-phenylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

246.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 156.5
[M+Na]+ 269.114818 161.8
[M-H]- 245.118324 162.5
[M+NH4]+ 264.159423 175.3
[M+K]+ 285.088758 159.6
[M+H-H2O]+ 229.122860 149.7
[M+HCOO]- 291.123801 176.4
[M+CH3COO]- 305.139451 191.4
[M+Na-2H]- 267.100266 160.3
[M]+ 246.12505142 154.6
[M]- 246.12614858 154.6
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

patents stripe