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

18
Patents

246.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 157.0
[M+Na]+ 269.114818 161.7
[M-H]- 245.118324 161.5
[M+NH4]+ 264.159423 175.0
[M+K]+ 285.088758 158.6
[M+H-H2O]+ 229.122860 150.5
[M+HCOO]- 291.123801 175.3
[M+CH3COO]- 305.139451 189.5
[M+Na-2H]- 267.100266 160.3
[M]+ 246.12505142 153.3
[M]- 246.12614858 153.3
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