CID 13128784

4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-yn-1-one

Structural Information

Molecular Formula
C12H5F7O
SMILES
C1=CC=C(C=C1)C(=O)C#CC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H5F7O/c13-10(14,11(15,16)12(17,18)19)7-6-9(20)8-4-2-1-3-5-8/h1-5H
InChIKey
ROHDSIATPNZYDZ-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

298.02286 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.03014 156.2
[M+Na]+ 321.01208 165.7
[M-H]- 297.01558 149.8
[M+NH4]+ 316.05668 168.8
[M+K]+ 336.98602 161.0
[M+H-H2O]+ 281.02012 139.6
[M+HCOO]- 343.02106 162.6
[M+CH3COO]- 357.03671 206.0
[M+Na-2H]- 318.99753 158.5
[M]+ 298.02231 141.1
[M]- 298.02341 141.1
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.