CID 2782398

Pentafluoroprop-1-en-2-yl benzoate

Structural Information

Molecular Formula
C10H5F5O2
SMILES
C1=CC=C(C=C1)C(=O)OC(=C(F)F)C(F)(F)F
InChI
InChI=1S/C10H5F5O2/c11-8(12)7(10(13,14)15)17-9(16)6-4-2-1-3-5-6/h1-5H
InChIKey
TYASJMIZETTWMA-UHFFFAOYSA-N
Compound name
1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

252.02097 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.028246 146.3
[M+Na]+ 275.010188 154.0
[M-H]- 251.013694 143.4
[M+NH4]+ 270.054793 162.8
[M+K]+ 290.984128 151.3
[M+H-H2O]+ 235.018230 136.4
[M+HCOO]- 297.019171 161.5
[M+CH3COO]- 311.034821 191.5
[M+Na-2H]- 272.995636 148.0
[M]+ 252.02042142 139.3
[M]- 252.02151858 139.3
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