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]+ 219.101576 148.4
[M+Na]+ 241.083518 155.0
[M-H]- 217.087024 153.7
[M+NH4]+ 236.128123 169.5
[M+K]+ 257.057458 152.1
[M+H-H2O]+ 201.091560 142.9
[M+HCOO]- 263.092501 169.6
[M+CH3COO]- 277.108151 183.0
[M+Na-2H]- 239.068966 151.4
[M]+ 218.09375142 146.2
[M]- 218.09484858 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.