CID 579440

2-(4-fluorophenyl)-2-oxoacetic acid

Structural Information

Molecular Formula
C8H5FO3
SMILES
C1=CC(=CC=C1C(=O)C(=O)O)F
InChI
InChI=1S/C8H5FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKey
YRGDGXWJSRZRAS-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

201
Patents

168.02228 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02956 128.8
[M+Na]+ 191.01150 137.2
[M-H]- 167.01500 130.3
[M+NH4]+ 186.05610 148.5
[M+K]+ 206.98544 135.5
[M+H-H2O]+ 151.01954 122.8
[M+HCOO]- 213.02048 150.3
[M+CH3COO]- 227.03613 175.5
[M+Na-2H]- 188.99695 133.4
[M]+ 168.02173 127.4
[M]- 168.02283 127.4
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