CID 9978

2-fluoro-3-phenylpropanoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

102
Patents

168.05865 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.065926 132.9
[M+Na]+ 191.047868 139.6
[M-H]- 167.051374 133.7
[M+NH4]+ 186.092473 152.3
[M+K]+ 207.021808 137.7
[M+H-H2O]+ 151.055910 126.5
[M+HCOO]- 213.056851 153.5
[M+CH3COO]- 227.072501 176.2
[M+Na-2H]- 189.033316 137.5
[M]+ 168.05810142 130.6
[M]- 168.05919858 130.6
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

patents stripe