CID 200841

3-(2-oxo-1-phenylcyclohexyl)propanoic acid

Structural Information

Molecular Formula
C15H18O3
SMILES
C1CCC(C(=O)C1)(CCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C15H18O3/c16-13-8-4-5-10-15(13,11-9-14(17)18)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,18)
InChIKey
ZDCBPGXPFYLDBZ-UHFFFAOYSA-N
Compound name
3-(2-oxo-1-phenylcyclohexyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

246.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 158.0
[M+Na]+ 269.11482 169.3
[M+NH4]+ 264.15942 167.1
[M+K]+ 285.08876 160.9
[M-H]- 245.11832 160.9
[M+Na-2H]- 267.10027 165.6
[M]+ 246.12505 160.4
[M]- 246.12615 160.4
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