Metabolite S,S-threohydrobupropion

Name

S,S-threohydrobupropion

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

988C8SFV4F

CAS number

Not Available

Weight

Average: 241.76
Monoisotopic: 241.123342

Chemical Formula

C₁₃H₂₀ClNO

InChI Key

NDPTTXIBLSWNSF-JOYOIKCWSA-N

InChI

InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m0/s1

IUPAC Name

(1S,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0940000000-3a00c9678e9f13d537f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-6190000000-02e067f620d419898850
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-3900000000-de6991af0c2735677a8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9010000000-0c901348773ca4247e10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-7900000000-28bcad4eba5f7d711f21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-454315c4d6df24343688

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.15977	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.51778	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.61093	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties