CID 19966045

2-(1-phenylcyclopentyl)acetic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
C1CCC(C1)(CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H16O2/c14-12(15)10-13(8-4-5-9-13)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
InChIKey
HQLHNHOWMVAWQK-UHFFFAOYSA-N
Compound name
2-(1-phenylcyclopentyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

75
Patents

204.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.5
[M+Na]+ 227.10426 152.9
[M-H]- 203.10776 152.4
[M+NH4]+ 222.14886 169.0
[M+K]+ 243.07820 150.0
[M+H-H2O]+ 187.11230 141.8
[M+HCOO]- 249.11324 168.3
[M+CH3COO]- 263.12889 180.6
[M+Na-2H]- 225.08971 150.9
[M]+ 204.11449 144.1
[M]- 204.11559 144.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe