CID 199031

3645-87-2

Structural Information

Molecular Formula
C13H14O3
SMILES
C1CC(=O)C(C1)(CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H14O3/c14-11-7-4-8-13(11,9-12(15)16)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,16)
InChIKey
NRSOFNZPFPBHBU-UHFFFAOYSA-N
Compound name
2-(2-oxo-1-phenylcyclopentyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 148.4
[M+Na]+ 241.08352 155.0
[M-H]- 217.08702 153.7
[M+NH4]+ 236.12812 169.5
[M+K]+ 257.05746 152.1
[M+H-H2O]+ 201.09156 142.9
[M+HCOO]- 263.09250 169.6
[M+CH3COO]- 277.10815 183.0
[M+Na-2H]- 239.06897 151.4
[M]+ 218.09375 146.2
[M]- 218.09485 146.2
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.