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 136.8
[M+Na]+ 221.01847 147.7
[M-H]- 197.02197 135.6
[M+NH4]+ 216.06307 153.9
[M+K]+ 236.99241 143.4
[M+H-H2O]+ 181.02651 123.4
[M+HCOO]- 243.02745 150.6
[M+CH3COO]- 257.04310 191.6
[M+Na-2H]- 219.00392 140.6
[M]+ 198.02870 127.7
[M]- 198.02980 127.7
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.