CID 38353

Tiprenolol

Structural Information

Molecular Formula

C₁₃H₂₁NO₂S

SMILES

CC(C)NCC(COC1=CC=CC=C1SC)O

InChI

InChI=1S/C13H21NO2S/c1-10(2)14-8-11(15)9-16-12-6-4-5-7-13(12)17-3/h4-7,10-11,14-15H,8-9H2,1-3H3

InChIKey

CSUNLSYSEQIDMO-UHFFFAOYSA-N

Compound name

1-(2-methylsulfanylphenoxy)-3-(propan-2-ylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 1765
Patents: 255.1293 Da
Monoisotopic Mass: 2.2
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]+	256.136576	159.5
[M+Na]+	278.118518	164.0
[M-H]-	254.122024	161.2
[M+NH4]+	273.163123	175.9
[M+K]+	294.092458	161.0
[M+H-H2O]+	238.126560	152.7
[M+HCOO]-	300.127501	175.1
[M+CH3COO]-	314.143151	196.3
[M+Na-2H]-	276.103966	159.3
[M]+	255.12875142	162.2
[M]-	255.12984858	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe