Metabolite S-Hydroxybupropion

Name

S-Hydroxybupropion

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 255.74
Monoisotopic: 255.1026065

Chemical Formula

C₁₃H₁₈ClNO₂

InChI Key

AKOAEVOSDHIVFX-SECBINFHSA-N

InChI

InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-/m1/s1

IUPAC Name

(2R)-1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

SMILES

C[C@@H](NC(C)(C)CO)C(=O)C1=CC(Cl)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00li-1960000000-61e8a29a50eb10728dbc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-1090000000-282dbf24e175daad4ae2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014l-3900000000-d9bf6dcca985dc8d3e90
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-334c65238d3e99f3fa29
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9200000000-65c47d798bc70dc50854
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0974-4900000000-b553a53c75a85d390255

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	156.80174	predicted	DeepCCS 1.0 (2019)
[M-H]-	156.80174	predicted	DeepCCS 1.0 (2019)
[M-H]-	156.80174	predicted	DeepCCS 1.0 (2019)
[M-H]-	156.80174	predicted	DeepCCS 1.0 (2019)
[M-H]-	156.80174	predicted	DeepCCS 1.0 (2019)
[M-H]-	156.80174	predicted	DeepCCS 1.0 (2019)
[M-H]-	156.80174	predicted	DeepCCS 1.0 (2019)
[M-H]-	156.80174	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.15974	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.15974	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.15974	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.15974	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.15974	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.15974	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.15974	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.15974	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.2529	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.2529	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.2529	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.2529	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.2529	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.2529	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.2529	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.2529	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties