CID 71329

Dofetilide

Structural Information

Molecular Formula
C19H27N3O5S2
SMILES
CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C
InChI
InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
InChIKey
IXTMWRCNAAVVAI-UHFFFAOYSA-N
Compound name
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

937
References

10500
Patents

441.13922 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14650 201.4
[M+Na]+ 464.12844 205.0
[M-H]- 440.13194 207.5
[M+NH4]+ 459.17304 210.1
[M+K]+ 480.10238 200.1
[M+H-H2O]+ 424.13648 191.8
[M+HCOO]- 486.13742 214.8
[M+CH3COO]- 500.15307 233.5
[M+Na-2H]- 462.11389 205.8
[M]+ 441.13867 207.4
[M]- 441.13977 207.4
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

patents stripe