| SpectraBase Spectrum ID |
2X6K4YRf1Vu |
| Name |
3-Indoleacetonitrile |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
771-51-7 |
| ChEBI ID |
17566 |
| Comments |
Saturated 3-indoleacetonitrile - Sigma-Aldrich
Solvent CDCl3, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C10 H8 N2 |
| IUPAC Name |
2-(1H-indol-3-yl)acetonitrile; 2-(1H-indol-3-yl)ethanenitrile |
| InChI |
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 |
| InChIKey |
DMCPFOBLJMLSNX-UHFFFAOYSA-N |
| KEGG Compound ID |
C02938 |
| KEGG Pathways |
PATH: ko00380 Tryptophan metabolism |
| PubChem Compound ID |
351795 |
| SMILES |
C1=CC=C2C(=C1)C(=CN2)CC#N |
| Source File Reference |
bmse000488 |
