Metabolite Ethylphenidate

Name

Ethylphenidate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

984DG861KD

CAS number

Not Available

Weight

Average: 247.338
Monoisotopic: 247.15722892

Chemical Formula

C₁₅H₂₁NO₂

InChI Key

AIVSIRYZIBXTMM-ZIAGYGMSSA-N

InChI

InChI=1S/C15H21NO2/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3/t13-,14-/m1/s1

IUPAC Name

ethyl (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate

SMILES

[H][C@@](C(=O)OCC)(C1=CC=CC=C1)[C@@]1([H])CCCCN1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1190000000-7ae4f0f4ca07bf52373e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-3690000000-350b47e45c50341071e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9260000000-091b6cee5934da81ac15
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01bc-6920000000-5de04f7cec67c3c67229
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-7ff7f2bd7d9b86b02cbd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-c660939560914c93fc07

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.07701	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.58217	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.09076	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties