Metabolite Norcotinine

Name

Norcotinine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8QA8709E9J

CAS number

Not Available

Weight

Average: 162.1885
Monoisotopic: 162.079312952

Chemical Formula

C₉H₁₀N₂O

InChI Key

FXFANIORDKRCCA-UHFFFAOYSA-N

InChI

InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)

IUPAC Name

5-(pyridin-3-yl)pyrrolidin-2-one

SMILES

O=C1CCC(N1)C1=CN=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06rx-6900000000-7167061e9fe9558a0456
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-70fd4e5ceb2077481dc7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-69e02e509165193bb413
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-1900000000-5b11a51e74591f975ece
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-5900000000-e17fa66995d1e3deeb5c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00pl-9500000000-a38298561c9f1eee9b6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-63c62b54346e2848a1bb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	138.4788484	predicted	DarkChem Lite v0.1.0
[M-H]-	132.14168	predicted	DeepCCS 1.0 (2019)
[M+H]+	139.0021484	predicted	DarkChem Lite v0.1.0
[M+H]+	135.01395	predicted	DeepCCS 1.0 (2019)
[M+Na]+	138.4038484	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.24205	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties