CID 12519783

1-(4-fluorophenyl)prop-2-yn-1-one

Structural Information

Molecular Formula
C9H5FO
SMILES
C#CC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C9H5FO/c1-2-9(11)7-3-5-8(10)6-4-7/h1,3-6H
InChIKey
ACUGGDVMDPMOFH-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)prop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

148.03244 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.039716 127.4
[M+Na]+ 171.021658 138.4
[M-H]- 147.025164 128.7
[M+NH4]+ 166.066263 146.4
[M+K]+ 186.995598 134.4
[M+H-H2O]+ 131.029700 115.5
[M+HCOO]- 193.030641 144.8
[M+CH3COO]- 207.046291 184.2
[M+Na-2H]- 169.007106 132.3
[M]+ 148.03189142 120.8
[M]- 148.03298858 120.8
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