CID 4946

Propranolol

Structural Information

Molecular Formula

C₁₆H₂₁NO₂

SMILES

CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O

InChI

InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3

InChIKey

AQHHHDLHHXJYJD-UHFFFAOYSA-N

Compound name

1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 36711
References: 146756
Patents: 259.15723 Da
Monoisotopic Mass: 3.0
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]+	260.164506	161.4
[M+Na]+	282.146448	166.0
[M-H]-	258.149954	163.8
[M+NH4]+	277.191053	178.0
[M+K]+	298.120388	162.9
[M+H-H2O]+	242.154490	154.3
[M+HCOO]-	304.155431	181.4
[M+CH3COO]-	318.171081	199.1
[M+Na-2H]-	280.131896	165.8
[M]+	259.15668142	161.9
[M]-	259.15777858	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe