PubChemLite - Propranolol (C16H21NO2)

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

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]+	260.16451	161.4
[M+Na]+	282.14645	172.8
[M+NH4]+	277.19105	169.5
[M+K]+	298.12039	166.1
[M-H]-	258.14995	164.1
[M+Na-2H]-	280.13190	167.1
[M]+	259.15668	163.7
[M]-	259.15778	163.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

260.16451

161.4

[M+Na]+

282.14645

172.8

[M+NH4]+

277.19105

169.5

[M+K]+

298.12039

166.1

[M-H]-

258.14995

164.1

[M+Na-2H]-

280.13190

167.1

[M]+

259.15668

163.7

[M]-

259.15778

163.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Propranolol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe