Metabolite deacetyl-demethyl-thymoxamine

Name

deacetyl-demethyl-thymoxamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 223.316
Monoisotopic: 223.15722892

Chemical Formula

C₁₃H₂₁NO₂

InChI Key

GOHVWKGLNUZCRK-UHFFFAOYSA-N

InChI

InChI=1S/C13H21NO2/c1-9(2)11-8-12(15)10(3)7-13(11)16-6-5-14-4/h7-9,14-15H,5-6H2,1-4H3

IUPAC Name

2-methyl-4-[2-(methylamino)ethoxy]-5-(propan-2-yl)phenol

SMILES

CNCCOC1=CC(C)=C(O)C=C1C(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-9230000000-89231c0944f46d762e26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-1980000000-b1937bbb899a2f65ccd6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-4900000000-05dd9017ef5a40565db8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9410000000-8bab59f4037070b5c8bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-4900000000-445caf04cfb383a55a58
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014m-2900000000-59355d343aa2fbe15681

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.3985112	predicted	DarkChem Lite v0.1.0
[M-H]-	157.29283	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.7230112	predicted	DarkChem Lite v0.1.0
[M+H]+	159.65083	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.1915112	predicted	DarkChem Lite v0.1.0
[M+Na]+	166.01172	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties