CID 16205895

Schembl7821350

Structural Information

Molecular Formula
C10H9FO3
SMILES
CC(=O)C(C1=CC=C(C=C1)F)C(=O)O
InChI
InChI=1S/C10H9FO3/c1-6(12)9(10(13)14)7-2-4-8(11)5-3-7/h2-5,9H,1H3,(H,13,14)
InChIKey
RBHZLFQKJLXZRT-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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 138.1
[M+Na]+ 219.042788 145.4
[M-H]- 195.046294 139.4
[M+NH4]+ 214.087393 156.6
[M+K]+ 235.016728 143.8
[M+H-H2O]+ 179.050830 131.8
[M+HCOO]- 241.051771 157.9
[M+CH3COO]- 255.067421 182.5
[M+Na-2H]- 217.028236 140.4
[M]+ 196.05302142 136.8
[M]- 196.05411858 136.8
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