Metabolite 5-Hydroxyketamine

Name

5-Hydroxyketamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 253.725
Monoisotopic: 253.086956468

Chemical Formula

C₁₃H₁₆ClNO₂

InChI Key

GJRAGJDIUMHOLU-UHFFFAOYSA-N

InChI

InChI=1S/C13H16ClNO2/c1-15-13(7-6-9(16)8-12(13)17)10-4-2-3-5-11(10)14/h2-5,9,15-16H,6-8H2,1H3

IUPAC Name

2-(2-chlorophenyl)-5-hydroxy-2-(methylamino)cyclohexan-1-one

SMILES

CNC1(CCC(O)CC1=O)C1=CC=CC=C1Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ue9-0900000000-0acaaad978af22c961cc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0090000000-b71a13488a9b6c37b181
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0190000000-e6a26cbe613d4ae5f276
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f89-2980000000-ff7f0fad4766cd817f37
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zmi-0290000000-9fad23d8bd02fe6a3cbe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uki-0910000000-3e18b161e22fcf675059
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0c0u-4920000000-681c5e6a9f74683e5373

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	156.0326258	predicted	DarkChem Lite v0.1.0
[M-H]-	153.9586	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.9201258	predicted	DarkChem Lite v0.1.0
[M+H]+	156.3166	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.8548258	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.58409	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties