CID 2735583

206559-44-6

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

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

InChI

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

InChIKey

VYKUQILPLBAETB-UHFFFAOYSA-N

Compound name

2-(5-bromo-2-methoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 107
Patents: 229.01022 Da
Monoisotopic Mass: 2.0
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	142.0
[M+Na]+	251.99944	153.3
[M-H]-	228.00294	147.9
[M+NH4]+	247.04404	163.5
[M+K]+	267.97338	142.1
[M+H-H2O]+	212.00748	141.5
[M+HCOO]-	274.00842	164.4
[M+CH3COO]-	288.02407	189.8
[M+Na-2H]-	249.98489	148.8
[M]+	229.00967	160.7
[M]-	229.01077	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe