Metabolite 3'-Hydroxycotinine

Name

3'-Hydroxycotinine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 192.2145
Monoisotopic: 192.089877638

Chemical Formula

C₁₀H₁₂N₂O₂

InChI Key

XOKCJXZZNAUIQN-IENPIDJESA-N

InChI

InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1

IUPAC Name

(5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one

SMILES

CN1[C@@H](CC(O)C1=O)C1=CN=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0kgy-3900000000-f4341e07a5c7a80b7536
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-b614f321ce8fcb7b9097
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-6900000000-c8e2d0456ed7a0ea7f1c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-3900000000-03272d93fd94c6862483
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05di-4900000000-51749076677c3774d90c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-6900000000-978bf0937a3cba919531
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pbc-9800000000-cce530d43a8e5a22c600

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.0837526	predicted	DarkChem Lite v0.1.0
[M-H]-	147.6863526	predicted	DarkChem Lite v0.1.0
[M-H]-	143.57002	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.7856526	predicted	DarkChem Lite v0.1.0
[M+H]+	148.3767526	predicted	DarkChem Lite v0.1.0
[M+H]+	145.96559	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.3000526	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.7815526	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.89981	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties