CID 2827942

Phenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

Structural Information

Molecular Formula
C12H5F11O3
SMILES
C1=CC=C(C=C1)OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C12H5F11O3/c13-8(10(16,17)18,7(24)25-6-4-2-1-3-5-6)26-12(22,23)9(14,15)11(19,20)21/h1-5H
InChIKey
NGWMIKDDFJVFGQ-UHFFFAOYSA-N
Compound name
phenyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.00632 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.01360 177.0
[M+Na]+ 428.99554 185.8
[M-H]- 404.99904 167.5
[M+NH4]+ 424.04014 186.9
[M+K]+ 444.96948 182.6
[M+H-H2O]+ 389.00358 163.1
[M+HCOO]- 451.00452 180.7
[M+CH3COO]- 465.02017 218.0
[M+Na-2H]- 426.98099 180.7
[M]+ 406.00577 163.1
[M]- 406.00687 163.1
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.