CID 176392

68299-20-7

Structural Information

Molecular Formula
C12H8F11NO5S2
SMILES
C1=CC=C(C(=C1)CNS(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C12H8F11NO5S2/c13-8(14,9(15,16)11(19,20)21)10(17,18)12(22,23)31(28,29)24-5-6-3-1-2-4-7(6)30(25,26)27/h1-4,24H,5H2,(H,25,26,27)
InChIKey
CWMSCQAANJAKQQ-UHFFFAOYSA-N
Compound name
2-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.9668 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.97408 196.5
[M+Na]+ 541.95602 195.6
[M+NH4]+ 537.00062 194.7
[M+K]+ 557.92996 193.6
[M-H]- 517.95952 189.9
[M+Na-2H]- 539.94147 193.5
[M]+ 518.96625 194.4
[M]- 518.96735 194.4
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.