| SpectraBase Compound ID | 3krmih2tqfE |
|---|---|
| InChI | InChI=1S/C9H19NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-6,10H2,1-3H3 |
| InChIKey | JDFPGFRTUSUWNI-UHFFFAOYSA-N |
| Mol Weight | 173.26 g/mol |
| Molecular Formula | C9H19NO2 |
| Exact Mass | 173.141579 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2ogmZOKPlEy |
|---|---|
| Name | Methyl ester of pregabalin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 173.141578854 u |
| Formula | C9H19NO2 |
| InChI | InChI=1S/C9H19NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-6,10H2,1-3H3 |
| InChIKey | JDFPGFRTUSUWNI-UHFFFAOYSA-N |
| Molecular Weight | 173.256 g/mol |
| SMILES | COC(=O)CC(CN)CC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.878043 |