CID 60753

Ibutilide

Structural Information

Molecular Formula

C₂₀H₃₆N₂O₃S

SMILES

CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O

InChI

InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3

InChIKey

ALOBUEHUHMBRLE-UHFFFAOYSA-N

Compound name

N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 386
References: 7337
Patents: 384.24466 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	385.25194	195.8
[M+Na]+	407.23388	197.4
[M-H]-	383.23738	197.5
[M+NH4]+	402.27848	207.1
[M+K]+	423.20782	193.5
[M+H-H2O]+	367.24192	187.3
[M+HCOO]-	429.24286	210.6
[M+CH3COO]-	443.25851	225.6
[M+Na-2H]-	405.21933	194.4
[M]+	384.24411	201.6
[M]-	384.24521	201.6

Literature stripe

literature stripe

Patent stripe

patents stripe