CID 3020605

85284-17-9

Structural Information

Molecular Formula
C12H5F11O4S
SMILES
C1=CC(=CC=C1OC(=C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C12H5F11O4S/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)27-5-1-3-6(4-2-5)28(24,25)26/h1-4H,(H,24,25,26)
InChIKey
GZPQUHNWZFYJMK-UHFFFAOYSA-N
Compound name
4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

453.9733 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.98058 190.2
[M+Na]+ 476.96252 190.0
[M+NH4]+ 472.00712 188.7
[M+K]+ 492.93646 188.1
[M-H]- 452.96602 183.6
[M+Na-2H]- 474.94797 187.5
[M]+ 453.97275 188.1
[M]- 453.97385 188.1
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

patents stripe