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

46
Patents

196.05357 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06085 138.4
[M+Na]+ 219.04279 145.9
[M-H]- 195.04629 139.5
[M+NH4]+ 214.08739 156.9
[M+K]+ 235.01673 143.7
[M+H-H2O]+ 179.05083 131.9
[M+HCOO]- 241.05177 159.1
[M+CH3COO]- 255.06742 181.6
[M+Na-2H]- 217.02824 141.8
[M]+ 196.05302 137.7
[M]- 196.05412 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