CID 2119

Alprenolol

Structural Information

Molecular Formula

C₁₅H₂₃NO₂

SMILES

CC(C)NCC(COC1=CC=CC=C1CC=C)O

InChI

InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3

InChIKey

PAZJSJFMUHDSTF-UHFFFAOYSA-N

Compound name

1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1264
References: 20997
Patents: 249.17288 Da
Monoisotopic Mass: 3.1
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]+	250.18016	161.8
[M+Na]+	272.16210	165.9
[M-H]-	248.16560	163.3
[M+NH4]+	267.20670	178.0
[M+K]+	288.13604	163.1
[M+H-H2O]+	232.17014	155.0
[M+HCOO]-	294.17108	182.5
[M+CH3COO]-	308.18673	197.7
[M+Na-2H]-	270.14755	163.3
[M]+	249.17233	162.5
[M]-	249.17343	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe