CID 3065894

Brn 6733120

Structural Information

Molecular Formula
C16H13FO4
SMILES
CC(C1=C(C=CC(=C1)C(=O)C2=CC=C(C=C2)F)O)C(=O)O
InChI
InChI=1S/C16H13FO4/c1-9(16(20)21)13-8-11(4-7-14(13)18)15(19)10-2-5-12(17)6-3-10/h2-9,18H,1H3,(H,20,21)
InChIKey
OGAVHGJFZVDKLN-UHFFFAOYSA-N
Compound name
2-[5-(4-fluorobenzoyl)-2-hydroxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

288.07977 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08705 161.9
[M+Na]+ 311.06899 169.0
[M-H]- 287.07249 165.1
[M+NH4]+ 306.11359 175.9
[M+K]+ 327.04293 165.4
[M+H-H2O]+ 271.07703 154.1
[M+HCOO]- 333.07797 179.8
[M+CH3COO]- 347.09362 198.7
[M+Na-2H]- 309.05444 161.8
[M]+ 288.07922 160.6
[M]- 288.08032 160.6
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