CID 432655

1-(4-fluoro-phenyl)-butane-1,3-dione

Structural Information

Molecular Formula
C10H9FO2
SMILES
CC(=O)CC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C10H9FO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKey
GEFZIAWNHFKQDM-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

169
Patents

180.05865 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06593 134.4
[M+Na]+ 203.04787 142.4
[M-H]- 179.05137 137.0
[M+NH4]+ 198.09247 154.4
[M+K]+ 219.02181 140.7
[M+H-H2O]+ 163.05591 128.0
[M+HCOO]- 225.05685 156.5
[M+CH3COO]- 239.07250 182.1
[M+Na-2H]- 201.03332 138.4
[M]+ 180.05810 134.2
[M]- 180.05920 134.2
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