CID 2735581

3-bromo-4-methoxyphenethylamine

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

COC1=C(C=C(C=C1)CCN)Br

InChI

InChI=1S/C9H12BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4-5,11H2,1H3

InChIKey

JHVALSRTUOVNLL-UHFFFAOYSA-N

Compound name

2-(3-bromo-4-methoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 191
Patents: 229.01022 Da
Monoisotopic Mass: 1.5
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]+	230.01750	142.4
[M+Na]+	251.99944	145.6
[M+NH4]+	247.04404	147.5
[M+K]+	267.97338	145.0
[M-H]-	228.00294	143.7
[M+Na-2H]-	249.98489	146.0
[M]+	229.00967	142.0
[M]-	229.01077	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe