CID 2737489

3-(3-fluorophenyl)propionic acid

Structural Information

Molecular Formula
C9H9FO2
SMILES
C1=CC(=CC(=C1)F)CCC(=O)O
InChI
InChI=1S/C9H9FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
InChIKey
UBLMRADOKLXLCD-UHFFFAOYSA-N
Compound name
3-(3-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

269
Patents

168.05865 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06593 131.9
[M+Na]+ 191.04787 139.9
[M-H]- 167.05137 133.1
[M+NH4]+ 186.09247 151.8
[M+K]+ 207.02181 137.6
[M+H-H2O]+ 151.05591 125.7
[M+HCOO]- 213.05685 153.6
[M+CH3COO]- 227.07250 176.5
[M+Na-2H]- 189.03332 137.2
[M]+ 168.05810 130.7
[M]- 168.05920 130.7
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