CID 99796

2-oxo-1-phenylcyclopentanepropionic acid

Structural Information

Molecular Formula
C14H16O3
SMILES
C1CC(=O)C(C1)(CCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C14H16O3/c15-12-7-4-9-14(12,10-8-13(16)17)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,17)
InChIKey
FBUOKAZGLNYOTA-UHFFFAOYSA-N
Compound name
3-(2-oxo-1-phenylcyclopentyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 153.0
[M+Na]+ 255.09916 159.1
[M-H]- 231.10266 158.1
[M+NH4]+ 250.14376 173.5
[M+K]+ 271.07310 156.0
[M+H-H2O]+ 215.10720 147.3
[M+HCOO]- 277.10814 173.8
[M+CH3COO]- 291.12379 186.0
[M+Na-2H]- 253.08461 155.4
[M]+ 232.10939 151.1
[M]- 232.11049 151.1
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

No patent data available for this compound.