CID 3023379

Dtxsid60881130

Structural Information

Molecular Formula
C14H5F15O4S
SMILES
C1=CC(=CC=C1OC(C(=C(C(C(F)(F)F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)O
InChI
InChI=1S/C14H5F15O4S/c15-9(16,13(24,25)26)7(11(18,19)20)8(12(21,22)23)10(17,14(27,28)29)33-5-1-3-6(4-2-5)34(30,31)32/h1-4H,(H,30,31,32)
InChIKey
QJDKWYOZAMRUAX-UHFFFAOYSA-N
Compound name
4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.9669 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.97418 170.6
[M+Na]+ 576.95612 170.4
[M+NH4]+ 572.00072 169.9
[M+K]+ 592.93006 170.2
[M-H]- 552.95962 167.8
[M+Na-2H]- 574.94157 170.0
[M]+ 553.96635 169.7
[M]- 553.96745 169.7
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.