Metabolite Imidodibenzyl Metabolite

Name

Imidodibenzyl Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

262BX7OE3U

CAS number

Not Available

Weight

Average: 195.265
Monoisotopic: 195.104799423

Chemical Formula

C₁₄H₁₃N

InChI Key

ZSMRRZONCYIFNB-UHFFFAOYSA-N

InChI

InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2

IUPAC Name

2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

SMILES

C1CC2=CC=CC=C2NC2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-9dd3074086003e9f606b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-aceeca727b94a208b7ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-a397bed5b5a670b8a26b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-d26463ca10f03f120935
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mo-0900000000-e9d36fb6fd19a71c6ff0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfs-0900000000-dc40ab54efeaccf15d4c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	148.4034925	predicted	DarkChem Lite v0.1.0
[M-H]-	138.02776	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.5454925	predicted	DarkChem Lite v0.1.0
[M+H]+	140.91695	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.91046	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties