Metabolite N-desisopropylpropranolol

Name

N-desisopropylpropranolol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

23EJC6KS1X

CAS number

Not Available

Weight

Average: 217.2637
Monoisotopic: 217.110278729

Chemical Formula

C₁₃H₁₅NO₂

InChI Key

ZFMCITCRZXLMDJ-UHFFFAOYSA-N

InChI

InChI=1S/C13H15NO2/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,15H,8-9,14H2

IUPAC Name

1-amino-3-(naphthalen-1-yloxy)propan-2-ol

SMILES

NCC(O)COC1=CC=CC2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9500000000-a6aa9f51151ac8c61178
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfr-6190000000-5109d313deb19ba345de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0920000000-4e1c846311e3fac56c8e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-390e8fa5ab80ee69fe8d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-4900000000-6e77b02242690cfacf61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1900000000-459957ee68efbad7afaf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-3900000000-b10a7d10bdd152ac5045

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	156.5972722	predicted	DarkChem Lite v0.1.0
[M-H]-	142.83694	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.9798722	predicted	DarkChem Lite v0.1.0
[M+H]+	146.3297	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.7563722	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.10297	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties