CID 2759124

4-(3-fluorophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H9FO3
SMILES
C1=CC(=CC(=C1)F)C(=O)CCC(=O)O
InChI
InChI=1S/C10H9FO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5H2,(H,13,14)
InChIKey
HHVYNFFVNGZSNG-UHFFFAOYSA-N
Compound name
4-(3-fluorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

196.05357 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.060846 138.4
[M+Na]+ 219.042788 145.9
[M-H]- 195.046294 139.5
[M+NH4]+ 214.087393 156.9
[M+K]+ 235.016728 143.7
[M+H-H2O]+ 179.050830 131.9
[M+HCOO]- 241.051771 159.1
[M+CH3COO]- 255.067421 181.6
[M+Na-2H]- 217.028236 141.8
[M]+ 196.05302142 137.7
[M]- 196.05411858 137.7
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