CID 11970958

85536-86-3

Structural Information

Molecular Formula

C₁₆H₂₂BrNO₂

SMILES

CCC1=C2C(=CC(=C1)Br)C=C(O2)C(CNC(C)(C)C)O

InChI

InChI=1S/C16H22BrNO2/c1-5-10-6-12(17)7-11-8-14(20-15(10)11)13(19)9-18-16(2,3)4/h6-8,13,18-19H,5,9H2,1-4H3

InChIKey

MXKMWLFIQAWNMD-UHFFFAOYSA-N

Compound name

1-(5-bromo-7-ethyl-1-benzofuran-2-yl)-2-(tert-butylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.0834 Da
Monoisotopic Mass: 4.2
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]+	340.090676	178.8
[M+Na]+	362.072618	189.8
[M-H]-	338.076124	185.6
[M+NH4]+	357.117223	197.4
[M+K]+	378.046558	178.7
[M+H-H2O]+	322.080660	178.5
[M+HCOO]-	384.081601	196.8
[M+CH3COO]-	398.097251	208.7
[M+Na-2H]-	360.058066	183.4
[M]+	339.08285142	201.0
[M]-	339.08394858	201.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.