CID 12519790

1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one

Structural Information

Molecular Formula
C10H5F3O
SMILES
C#CC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C10H5F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h1,3-6H
InChIKey
ZFQCAYPLSLNDKS-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.02925 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03653 147.2
[M+Na]+ 221.01847 157.4
[M+NH4]+ 216.06307 149.7
[M+K]+ 236.99241 148.4
[M-H]- 197.02197 136.5
[M+Na-2H]- 219.00392 148.6
[M]+ 198.02870 144.7
[M]- 198.02980 144.7
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

No patent data available for this compound.