CID 21943433

40587-07-3

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

CNCC(C1=CC=C(C=C1)Br)O

InChI

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

InChIKey

QGGFPJXPRUNQJX-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-2-(methylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 229.01022 Da
Monoisotopic Mass: 0.4
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	143.2
[M+Na]+	251.999438	152.9
[M-H]-	228.002944	148.0
[M+NH4]+	247.044043	163.8
[M+K]+	267.973378	141.5
[M+H-H2O]+	212.007480	142.7
[M+HCOO]-	274.008421	163.8
[M+CH3COO]-	288.024071	187.7
[M+Na-2H]-	249.984886	149.9
[M]+	229.00967142	160.1
[M]-	229.01076858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe