CID 71733

Bufuralol

Structural Information

Molecular Formula

C₁₆H₂₃NO₂

SMILES

CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O

InChI

InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3

InChIKey

SSEBTPPFLLCUMN-UHFFFAOYSA-N

Compound name

2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 293
References: 3852
Patents: 261.17288 Da
Monoisotopic Mass: 3.5
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]+	262.180156	163.7
[M+Na]+	284.162098	171.2
[M-H]-	260.165604	167.9
[M+NH4]+	279.206703	181.7
[M+K]+	300.136038	168.8
[M+H-H2O]+	244.170140	158.2
[M+HCOO]-	306.171081	184.4
[M+CH3COO]-	320.186731	198.8
[M+Na-2H]-	282.147546	168.8
[M]+	261.17233142	167.6
[M]-	261.17342858	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe