Metabolite N-Methylpyrrolidine

Name

N-Methylpyrrolidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

06509TZU6C

CAS number

120-94-5

Weight

Average: 85.15
Monoisotopic: 85.089149358

Chemical Formula

C₅H₁₁N

InChI Key

AVFZOVWCLRSYKC-UHFFFAOYSA-N

InChI

InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3

IUPAC Name

1-methylpyrrolidine

SMILES

CN1CCCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-9000000000-559942cc6b24928c4037
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-49463ce9998d991f4787
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-9000000000-28762807a4d3aa83067a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-2dd556fc2810606d8595
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fr6-9000000000-6043d13d9cca7a22eca6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-9000000000-915befa1fdad6fd2f23d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	107.8405535	predicted	DarkChem Lite v0.1.0
[M-H]-	107.8450535	predicted	DarkChem Lite v0.1.0
[M-H]-	107.7627535	predicted	DarkChem Lite v0.1.0
[M-H]-	120.688416	predicted	DeepCCS 1.0 (2019)
[M+H]+	109.1171535	predicted	DarkChem Lite v0.1.0
[M+H]+	109.1288535	predicted	DarkChem Lite v0.1.0
[M+H]+	109.1135535	predicted	DarkChem Lite v0.1.0
[M+H]+	122.70639	predicted	DeepCCS 1.0 (2019)
[M+Na]+	108.2574535	predicted	DarkChem Lite v0.1.0
[M+Na]+	108.2790535	predicted	DarkChem Lite v0.1.0
[M+Na]+	130.57605	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties