Metabolite O-desmethyl-brofaromine

Name

O-desmethyl-brofaromine

Description

Not Available

Structure

Similar Structures

Synonyms

7-Bromo-2-(4-piperidinyl)-1-benzofuran-5-ol

UNII

Not Available

CAS number

120465-04-5

Weight

Average: 296.164
Monoisotopic: 295.020792

Chemical Formula

C₁₃H₁₄BrNO₂

InChI Key

ROFOHNHESMVUGP-UHFFFAOYSA-N

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

IUPAC Name

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

SMILES

[H]N1CCC(CC1)C1=CC2=CC(O)=CC(Br)=C2O1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-d0545bc0eb4d54a2b5e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-7090000000-9b7c673ce47b405ce9f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-57f8432fc84d64af664f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1090000000-36619ef806de47d49933
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gx1-3890000000-1559b7385a948cdfbe05
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9110000000-38d0a2c5d6a3d3b9b541

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	153.98067	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.33867	predicted	DeepCCS 1.0 (2019)
[M+Na]+	162.43181	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties