Metabolite Pinoline

Name

Pinoline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

BR3W85U4GS

CAS number

Not Available

Weight

Average: 202.2524
Monoisotopic: 202.11061308

Chemical Formula

C₁₂H₁₄N₂O

InChI Key

QYMDEOQLJUUNOF-UHFFFAOYSA-N

InChI

InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3

IUPAC Name

6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

SMILES

COC1=CC2=C(NC3=C2CCNC3)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-b8e102255a0f866d9732
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0790000000-d73e417e6894a7fb91d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0190000000-3904fcbf95381ff13f58
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0690000000-c4cc584884a494eb6c24
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-46ecd9677cad47b018f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05w0-1900000000-8c35ae72ce458f06bc5c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.3920273	predicted	DarkChem Lite v0.1.0
[M-H]-	143.60548	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.1842273	predicted	DarkChem Lite v0.1.0
[M+H]+	145.96349	predicted	DeepCCS 1.0 (2019)
[M+Na]+	152.6040273	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.07321	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties