CID 136302

3-(4-fluorophenyl)propionic acid

Structural Information

Molecular Formula
C9H9FO2
SMILES
C1=CC(=CC=C1CCC(=O)O)F
InChI
InChI=1S/C9H9FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey
ZMKXWDPUXLPHCA-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1195
Patents

168.05865 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.065926 131.9
[M+Na]+ 191.047868 139.9
[M-H]- 167.051374 133.1
[M+NH4]+ 186.092473 151.8
[M+K]+ 207.021808 137.6
[M+H-H2O]+ 151.055910 125.7
[M+HCOO]- 213.056851 153.6
[M+CH3COO]- 227.072501 176.5
[M+Na-2H]- 189.033316 137.2
[M]+ 168.05810142 130.7
[M]- 168.05919858 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