Metabolite S-4'-hydroxybupropion

Name

S-4'-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

LSZBTGUSYVNVLH-QMMMGPOBSA-N

InChI

InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m0/s1

IUPAC Name

(2S)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0390000000-dc6d4d546809c4ab0969
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-e99e2451d77df5248b59
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ul0-8940000000-63679301ac560aa610f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-3690000000-2e2c7a471315e824c8a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9500000000-0a7177a87f894fd0b22b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9600000000-ce7bed82ee8a43ec8423

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.14743	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.50545	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.59857	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties