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

5
Patents

164.06374 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.071016 131.0
[M+Na]+ 187.052958 139.3
[M-H]- 163.056464 133.5
[M+NH4]+ 182.097563 151.8
[M+K]+ 203.026898 136.6
[M+H-H2O]+ 147.061000 124.8
[M+HCOO]- 209.061941 153.9
[M+CH3COO]- 223.077591 179.3
[M+Na-2H]- 185.038406 136.3
[M]+ 164.06319142 130.0
[M]- 164.06428858 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

literature stripe

Patent stripe

patents stripe