![Methyl-[2-2H]-mandelate](/api/spectrum/JXE6BqGszGv/structure.png?h=300&w=458 "Methyl-[2-2H]-mandelate")
| SpectraBase Compound ID | GFY6c0FBG9u |
|---|---|
| InChI | InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13) |
| InChIKey | HYOWVAAEQCNGLE-UHFFFAOYSA-N |
| Mol Weight | 179.22 g/mol |
| Molecular Formula | C10H13NO2 |
| Exact Mass | 179.094629 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | JXE6BqGszGv |
|---|---|
| Name | Methyl-[2-2H]-mandelate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.094628661 u |
| Formula | C10H13NO2 |
| InChI | InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13) |
| InChIKey | HYOWVAAEQCNGLE-UHFFFAOYSA-N |
| Molecular Weight | 179.219 g/mol |
| SMILES | C(N)(CC=1C=CC=CC1)(C)C(=O)O |
| Spectrum/Structure Validation Score (Raman) | 0.995045 |