CID 65880

Brefonalol

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₂

SMILES

CC(C)(CCC1=CC=CC=C1)NCC(C2=CC3=C(C=C2)NC(=O)CC3)O

InChI

InChI=1S/C22H28N2O2/c1-22(2,13-12-16-6-4-3-5-7-16)23-15-20(25)18-8-10-19-17(14-18)9-11-21(26)24-19/h3-8,10,14,20,23,25H,9,11-13,15H2,1-2H3,(H,24,26)

InChIKey

YYUZPBGIBVJYSI-UHFFFAOYSA-N

Compound name

6-[1-hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-3,4-dihydro-1H-quinolin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 94
Patents: 352.2151 Da
Monoisotopic Mass: 2.7
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]+	353.222376	186.9
[M+Na]+	375.204318	189.5
[M-H]-	351.207824	188.8
[M+NH4]+	370.248923	197.2
[M+K]+	391.178258	183.3
[M+H-H2O]+	335.212360	178.0
[M+HCOO]-	397.213301	199.9
[M+CH3COO]-	411.228951	214.0
[M+Na-2H]-	373.189766	189.9
[M]+	352.21455142	182.5
[M]-	352.21564858	182.5

Literature stripe

literature stripe

Patent stripe

patents stripe