Metabolite Deacetyl-thymoxamine

Name

Deacetyl-thymoxamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 237.343
Monoisotopic: 237.172878985

Chemical Formula

C₁₄H₂₃NO₂

InChI Key

UZOMBHOFSZKLPJ-UHFFFAOYSA-N

InChI

InChI=1S/C14H23NO2/c1-10(2)12-7-6-11(3)13(16)14(12)17-9-8-15(4)5/h6-7,10,16H,8-9H2,1-5H3

IUPAC Name

2-[2-(dimethylamino)ethoxy]-6-methyl-3-(propan-2-yl)phenol

SMILES

CC(C)C1=C(OCCN(C)C)C(O)=C(C)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gba-0910000000-52726f806c9b6d9b100f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-0970000000-6b749f7cd92e29be7e0a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00rb-3900000000-fb6fc6bdf27a54a1166b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-5920000000-f379b85b001d4e64eabd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00g1-0900000000-4b35573b31f1554ea5db
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0adi-9300000000-97255d319ecb38e365f1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.97289	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.3309	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.42403	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties