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
2
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 189.4
[M+Na]+ 504.99087 195.4
[M-H]- 480.99437 179.8
[M+NH4]+ 500.03547 195.2
[M+K]+ 520.96481 189.2
[M+H-H2O]+ 464.99891 175.4
[M+HCOO]- 526.99985 186.6
[M+CH3COO]- 541.01550 230.2
[M+Na-2H]- 502.97632 194.2
[M]+ 482.00110 178.5
[M]- 482.00220 178.5
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.