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

16
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 157.0
[M+Na]+ 269.11482 161.7
[M-H]- 245.11832 161.5
[M+NH4]+ 264.15942 175.0
[M+K]+ 285.08876 158.6
[M+H-H2O]+ 229.12286 150.5
[M+HCOO]- 291.12380 175.3
[M+CH3COO]- 305.13945 189.5
[M+Na-2H]- 267.10027 160.3
[M]+ 246.12505 153.3
[M]- 246.12615 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