CID 87279588

2-(pentafluoroethyl)-4h-pyran-4-one

Structural Information

Molecular Formula
C7H3F5O2
SMILES
C1=COC(=CC1=O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C7H3F5O2/c8-6(9,7(10,11)12)5-3-4(13)1-2-14-5/h1-3H
InChIKey
HQEAWHIBJPVQRY-UHFFFAOYSA-N
Compound name
2-(1,1,2,2,2-pentafluoroethyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

214.00533 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01261 133.3
[M+Na]+ 236.99455 144.0
[M-H]- 212.99805 132.0
[M+NH4]+ 232.03915 150.8
[M+K]+ 252.96849 142.7
[M+H-H2O]+ 197.00259 124.4
[M+HCOO]- 259.00353 149.8
[M+CH3COO]- 273.01918 183.9
[M+Na-2H]- 234.98000 141.4
[M]+ 214.00478 128.4
[M]- 214.00588 128.4
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

patents stripe