Metabolite (2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one

Name

(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one

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

MYCARDPPKMGEQK-LLVKDONJSA-N

InChI

InChI=1S/C13H18ClNO2/c1-13(2,3)15-11(8-16)12(17)9-5-4-6-10(14)7-9/h4-7,11,15-16H,8H2,1-3H3/t11-/m1/s1

IUPAC Name

(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one

SMILES

[H]N([C@@]([H])(C(=O)C1=C([H])C(Cl)=C([H])C([H])=C1[H])C([H])([H])O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0970000000-a54b9164fe21db55f006
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fl0-4090000000-2025ecb1c45d830394c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-986384f14aa7d41fd126
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-2900000000-ac6103932f96138a182a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9400000000-ab1303f4a91eef001c5f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bti-4910000000-c6376c0587fe00d085a2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.76315	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.65854	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.49525	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties