CID 483760

Chembl147147

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

300.07977 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08705 165.6
[M+Na]+ 323.06899 172.0
[M-H]- 299.07249 169.6
[M+NH4]+ 318.11359 179.3
[M+K]+ 339.04293 168.3
[M+H-H2O]+ 283.07703 157.1
[M+HCOO]- 345.07797 184.8
[M+CH3COO]- 359.09362 201.9
[M+Na-2H]- 321.05444 166.0
[M]+ 300.07922 165.3
[M]- 300.08032 165.3
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