| SpectraBase Compound ID | 6dTuoWquXNE |
|---|---|
| InChI | InChI=1S/C7H7N3/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,9-10H2 |
| InChIKey | BLIPJNHFQUBALY-UHFFFAOYSA-N |
| Mol Weight | 133.15 g/mol |
| Molecular Formula | C7H7N3 |
| Exact Mass | 133.063997 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | AhyWo0ftq5K |
|---|---|
| Name | Benzonitrile, 2,6-diamino- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 133.063997237 u |
| Formula | C7H7N3 |
| InChI | InChI=1S/C7H7N3/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,9-10H2 |
| InChIKey | BLIPJNHFQUBALY-UHFFFAOYSA-N |
| Molecular Weight | 133.154 g/mol |
| SMILES | NC=1C(=C(C=CC1)N)C#N |
| Spectrum/Structure Validation Score (Raman) | 0.931796 |