CID 176394

Ns00011433

Structural Information

Molecular Formula
C13H8F13NO5S2
SMILES
C1=CC=C(C(=C1)CNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C13H8F13NO5S2/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)34(31,32)27-5-6-3-1-2-4-7(6)33(28,29)30/h1-4,27H,5H2,(H,28,29,30)
InChIKey
YHKMNNCWYKKKLZ-UHFFFAOYSA-N
Compound name
2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

568.9636 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.97088 202.0
[M+Na]+ 591.95282 207.8
[M-H]- 567.95632 188.2
[M+NH4]+ 586.99742 178.3
[M+K]+ 607.92676 202.4
[M+H-H2O]+ 551.96086 186.1
[M+HCOO]- 613.96180 193.0
[M+CH3COO]- 627.97745 239.4
[M+Na-2H]- 589.93827 208.3
[M]+ 568.96305 186.0
[M]- 568.96415 186.0
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.