CID 510782

Schembl6950947

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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

No literature data available for this compound.

Patent stripe

patents stripe