CID 5742697

Chembl85802

Structural Information

Molecular Formula
C17H13FO4
SMILES
C1=CC=C(C(=C1)CC2=CC(=CC=C2)/C(=C/C(=O)C(=O)O)/O)F
InChI
InChI=1S/C17H13FO4/c18-14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(19)10-16(20)17(21)22/h1-7,9-10,19H,8H2,(H,21,22)/b15-10-
InChIKey
BXXLOISPRMUOPQ-GDNBJRDFSA-N
Compound name
(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

300.07977 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08705 166.3
[M+Na]+ 323.06899 172.3
[M-H]- 299.07249 168.9
[M+NH4]+ 318.11359 179.3
[M+K]+ 339.04293 167.8
[M+H-H2O]+ 283.07703 158.1
[M+HCOO]- 345.07797 183.9
[M+CH3COO]- 359.09362 198.9
[M+Na-2H]- 321.05444 166.2
[M]+ 300.07922 164.0
[M]- 300.08032 164.0
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

No patent data available for this compound.