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]+ 247.13288 156.5
[M+Na]+ 269.11482 161.8
[M-H]- 245.11832 162.5
[M+NH4]+ 264.15942 175.3
[M+K]+ 285.08876 159.6
[M+H-H2O]+ 229.12286 149.7
[M+HCOO]- 291.12380 176.4
[M+CH3COO]- 305.13945 191.4
[M+Na-2H]- 267.10027 160.3
[M]+ 246.12505 154.6
[M]- 246.12615 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