| SpectraBase Compound ID | IGyip634taN |
|---|---|
| InChI | InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3 |
| InChIKey | QRBHVARIMDDOOV-UHFFFAOYSA-N |
| Mol Weight | 163.18 g/mol |
| Molecular Formula | C9H9NO2 |
| Exact Mass | 163.063329 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 2TcmHm4qvgm |
|---|---|
| Name | 4-Methoxybenzyl isocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 163.063328532 u |
| Formula | C9H9NO2 |
| InChI | InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3 |
| InChIKey | QRBHVARIMDDOOV-UHFFFAOYSA-N |
| Molecular Weight | 163.176 g/mol |
| SMILES | COC1=CC=C(CN=C=O)C=C1 |
| Spectrum/Structure Validation Score (Raman) | 0.909105 |