CID 15038810

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

Structural Information

Molecular Formula
C13H7F11O3
SMILES
C1=CC=C(C=C1)COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C13H7F11O3/c14-9(11(17,18)19,8(25)26-6-7-4-2-1-3-5-7)27-13(23,24)10(15,16)12(20,21)22/h1-5H,6H2
InChIKey
LEVIEIRQHLCBDF-UHFFFAOYSA-N
Compound name
benzyl 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

420.02194 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02922 181.7
[M+Na]+ 443.01116 190.1
[M-H]- 419.01466 172.0
[M+NH4]+ 438.05576 191.0
[M+K]+ 458.98510 186.7
[M+H-H2O]+ 403.01920 167.6
[M+HCOO]- 465.02014 185.1
[M+CH3COO]- 479.03579 220.8
[M+Na-2H]- 440.99661 184.9
[M]+ 420.02139 168.1
[M]- 420.02249 168.1
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.