CID 2475

Bupranolol

Structural Information

Molecular Formula

C₁₄H₂₂ClNO₂

SMILES

CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O

InChI

InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3

InChIKey

HQIRNZOQPUAHHV-UHFFFAOYSA-N

Compound name

1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 254
References: 8117
Patents: 271.1339 Da
Monoisotopic Mass: 2.8
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]+	272.14118	163.8
[M+Na]+	294.12312	170.6
[M-H]-	270.12662	166.0
[M+NH4]+	289.16772	180.7
[M+K]+	310.09706	166.6
[M+H-H2O]+	254.13116	158.9
[M+HCOO]-	316.13210	179.6
[M+CH3COO]-	330.14775	199.4
[M+Na-2H]-	292.10857	166.8
[M]+	271.13335	167.4
[M]-	271.13445	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe