CID 22388589

886763-33-3

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

CC(CN)OC1=CC=C(C=C1)Br

InChI

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

InChIKey

ZGLQWIALATZXIJ-UHFFFAOYSA-N

Compound name

2-(4-bromophenoxy)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 229.01022 Da
Monoisotopic Mass: 2.1
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]+	230.017496	143.3
[M+Na]+	251.999438	153.4
[M-H]-	228.002944	149.0
[M+NH4]+	247.044043	164.4
[M+K]+	267.973378	142.7
[M+H-H2O]+	212.007480	142.7
[M+HCOO]-	274.008421	164.7
[M+CH3COO]-	288.024071	189.5
[M+Na-2H]-	249.984886	149.5
[M]+	229.00967142	161.0
[M]-	229.01076858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe