CID 65814

Cloranolol

Structural Information

Molecular Formula

C₁₃H₁₉Cl₂NO₂

SMILES

CC(C)(C)NCC(COC1=C(C=CC(=C1)Cl)Cl)O

InChI

InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3

InChIKey

XYCMOTOFHFTUIU-UHFFFAOYSA-N

Compound name

1-(tert-butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 31
References: 3585
Patents: 291.07928 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]+	292.08656	164.7
[M+Na]+	314.06850	172.3
[M-H]-	290.07200	166.5
[M+NH4]+	309.11310	181.2
[M+K]+	330.04244	167.0
[M+H-H2O]+	274.07654	160.7
[M+HCOO]-	336.07748	175.8
[M+CH3COO]-	350.09313	200.8
[M+Na-2H]-	312.05395	167.5
[M]+	291.07873	169.1
[M]-	291.07983	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe