CID 176392

Ns00011432

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
3
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 193.4
[M+Na]+ 541.95602 199.6
[M-H]- 517.95952 181.4
[M+NH4]+ 537.00062 197.5
[M+K]+ 557.92996 194.0
[M+H-H2O]+ 501.96406 178.7
[M+HCOO]- 563.96500 186.3
[M+CH3COO]- 577.98065 231.4
[M+Na-2H]- 539.94147 199.3
[M]+ 518.96625 180.5
[M]- 518.96735 180.5
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.