CID 54594333

1-(4-fluorophenyl)but-3-en-1-one

Structural Information

Molecular Formula
C10H9FO
SMILES
C=CCC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C10H9FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h2,4-7H,1,3H2
InChIKey
PXMFXMMTOGHPDF-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)but-3-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

164.06374 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.07102 131.0
[M+Na]+ 187.05296 139.3
[M-H]- 163.05646 133.5
[M+NH4]+ 182.09756 151.8
[M+K]+ 203.02690 136.6
[M+H-H2O]+ 147.06100 124.8
[M+HCOO]- 209.06194 153.9
[M+CH3COO]- 223.07759 179.3
[M+Na-2H]- 185.03841 136.3
[M]+ 164.06319 130.0
[M]- 164.06429 130.0
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