| SpectraBase Compound ID | ANlAntRUg9i |
|---|---|
| InChI | InChI=1S/C10H8ClNO3/c1-6(13)15-10-8(11)3-7(5-12)4-9(10)14-2/h3-4H,1-2H3 |
| InChIKey | HROKRSOMNQYVBO-UHFFFAOYSA-N |
| Mol Weight | 225.63 g/mol |
| Molecular Formula | C10H8ClNO3 |
| Exact Mass | 225.019271 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 1nbM39mqhSV |
|---|---|
| Name | 5-Chlorovanillonitrile, acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 225.019270819 u |
| Formula | C10H8ClNO3 |
| InChI | InChI=1S/C10H8ClNO3/c1-6(13)15-10-8(11)3-7(5-12)4-9(10)14-2/h3-4H,1-2H3 |
| InChIKey | HROKRSOMNQYVBO-UHFFFAOYSA-N |
| Molecular Weight | 225.631 g/mol |
| SMILES | C=1C(=C(C(=CC1C#N)OC)OC(=O)C)Cl |
| Spectrum/Structure Validation Score (Raman) | 0.839774 |