| SpectraBase Spectrum ID |
DbXVBJ2QX0h |
| Name |
Benzonitrile |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
100-47-0 |
| ChEBI ID |
27991 |
| Comments |
100 mM Benzonitrile - Aldrich 29,409-8; 100 % D2O 50 mM sodium phosphate 500 uM sodium azide 500 uM DSS - pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley. |
| Formula |
C7 H5 N |
| IUPAC Name |
benzonitrile |
| InChI |
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H |
| InChIKey |
JFDZBHWFFUWGJE-UHFFFAOYSA-N |
| KEGG Compound ID |
C09814 |
| KEGG Pathways |
PATH: map00632 Benzoate degradation via CoA ligation |
| PubChem Compound ID |
7505 |
| SMILES |
C1=CC=C(C=C1)C#N |
| Source File Reference |
bmse000284 |
