CID 24729692

787615-14-9

Structural Information

Molecular Formula

C₉H₁₂BrNO

SMILES

C1=CC(=CC=C1C(CCO)N)Br

InChI

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

InChIKey

XWXQMFXVRNFZOH-UHFFFAOYSA-N

Compound name

3-amino-3-(4-bromophenyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
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]+	230.01750	144.1
[M+Na]+	251.99944	153.8
[M-H]-	228.00294	148.4
[M+NH4]+	247.04404	164.5
[M+K]+	267.97338	142.1
[M+H-H2O]+	212.00748	143.6
[M+HCOO]-	274.00842	164.1
[M+CH3COO]-	288.02407	187.1
[M+Na-2H]-	249.98489	149.8
[M]+	229.00967	160.0
[M]-	229.01077	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe