CID 44891234

3-amino-3-(3-bromo-phenyl)-propan-1-ol

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

C1=CC(=CC(=C1)Br)C(CCO)N

InChI

InChI=1S/C9H12BrNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2

InChIKey

ITAZYIGUHYEVEU-UHFFFAOYSA-N

Compound name

3-amino-3-(3-bromophenyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 229.01022 Da
Monoisotopic Mass: 1.2
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]+	230.017496	144.1
[M+Na]+	251.999438	153.8
[M-H]-	228.002944	148.4
[M+NH4]+	247.044043	164.5
[M+K]+	267.973378	142.1
[M+H-H2O]+	212.007480	143.6
[M+HCOO]-	274.008421	164.1
[M+CH3COO]-	288.024071	187.1
[M+Na-2H]-	249.984886	149.8
[M]+	229.00967142	160.0
[M]-	229.01076858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe