CID 4932

Propafenone

Structural Information

Molecular Formula

C₂₁H₂₇NO₃

SMILES

CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O

InChI

InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

InChIKey

JWHAUXFOSRPERK-UHFFFAOYSA-N

Compound name

1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1794
References: 20557
Patents: 341.1991 Da
Monoisotopic Mass: 3.3
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]+	342.206376	184.9
[M+Na]+	364.188318	187.4
[M-H]-	340.191824	188.8
[M+NH4]+	359.232923	196.6
[M+K]+	380.162258	183.2
[M+H-H2O]+	324.196360	175.8
[M+HCOO]-	386.197301	205.2
[M+CH3COO]-	400.212951	213.5
[M+Na-2H]-	362.173766	186.0
[M]+	341.19855142	186.5
[M]-	341.19964858	186.5

Literature stripe

literature stripe

Patent stripe

patents stripe