CID 129154

O-desmethylbrofaromine

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

C1CNCCC1C2=CC3=CC(=CC(=C3O2)Br)O

InChI

InChI=1S/C13H14BrNO2/c14-11-7-10(16)5-9-6-12(17-13(9)11)8-1-3-15-4-2-8/h5-8,15-16H,1-4H2

InChIKey

ROFOHNHESMVUGP-UHFFFAOYSA-N

Compound name

7-bromo-2-piperidin-4-yl-1-benzofuran-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 295.02078 Da
Monoisotopic Mass: 2.8
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]+	296.028056	161.2
[M+Na]+	318.009998	172.1
[M-H]-	294.013504	168.2
[M+NH4]+	313.054603	179.3
[M+K]+	333.983938	160.7
[M+H-H2O]+	278.018040	161.1
[M+HCOO]-	340.018981	176.7
[M+CH3COO]-	354.034631	174.4
[M+Na-2H]-	315.995446	166.3
[M]+	295.02023142	177.0
[M]-	295.02132858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe