CID 162396561

Dtxsid501033578

Structural Information

Molecular Formula
C15H6F18O6S
SMILES
C1=C(C=C(C(=C1OC(C(C(F)(F)F)F)(F)F)OC(C(C(F)(F)F)F)(F)F)OC(C(C(F)(F)F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C15H6F18O6S/c16-7(10(19,20)21)13(28,29)37-4-1-3(40(34,35)36)2-5(38-14(30,31)8(17)11(22,23)24)6(4)39-15(32,33)9(18)12(25,26)27/h1-2,7-9H,(H,34,35,36)
InChIKey
NOCPVIPTJHULOF-UHFFFAOYSA-N
Compound name
3,4,5-tris(1,1,2,3,3,3-hexafluoropropoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

655.9598 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.96708 192.5
[M+Na]+ 678.94902 196.8
[M-H]- 654.95252 200.8
[M+NH4]+ 673.99362 205.2
[M+K]+ 694.92296 204.3
[M+H-H2O]+ 638.95706 184.8
[M+HCOO]- 700.95800 208.0
[M+CH3COO]- 714.97365 254.2
[M+Na-2H]- 676.93447 189.1
[M]+ 655.95925 189.8
[M]- 655.96035 189.8
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.