| SpectraBase Compound ID | DYaNV4GGXWN |
|---|---|
| InChI | InChI=1S/C13H20ClNO2/c1-13(2,3)15-8-10(16)9-17-12-7-5-4-6-11(12)14/h4-7,10,15-16H,8-9H2,1-3H3 |
| InChIKey | JRUUGPTUDLVBJC-UHFFFAOYSA-N |
| Mol Weight | 257.76 g/mol |
| Molecular Formula | C13H20ClNO2 |
| Exact Mass | 257.118257 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | D66698MDihI |
|---|---|
| Name | Bupranolol-artifact |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 257.118256586 u |
| Formula | C13H20ClNO2 |
| InChI | InChI=1S/C13H20ClNO2/c1-13(2,3)15-8-10(16)9-17-12-7-5-4-6-11(12)14/h4-7,10,15-16H,8-9H2,1-3H3 |
| InChIKey | JRUUGPTUDLVBJC-UHFFFAOYSA-N |
| Molecular Weight | 257.761 g/mol |
| SMILES | OC(CNC(C)(C)C)COc1ccccc1Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.873123 |