CID 4070422

Chembl343332

Structural Information

Molecular Formula
C12H11F9N2O4S2
SMILES
C1=CC(=CC=C1CCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)N
InChI
InChI=1S/C12H11F9N2O4S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(26,27)23-6-5-7-1-3-8(4-2-7)28(22,24)25/h1-4,23H,5-6H2,(H2,22,24,25)
InChIKey
LGEFNMHGQQWZJQ-UHFFFAOYSA-N
Compound name
4-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.00165 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.00893 200.4
[M+Na]+ 504.99087 199.4
[M+NH4]+ 500.03547 198.6
[M+K]+ 520.96481 196.7
[M-H]- 480.99437 192.3
[M+Na-2H]- 502.97632 197.1
[M]+ 482.00110 197.9
[M]- 482.00220 197.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.