| SpectraBase Compound ID | A2vxXSayUqN |
|---|---|
| InChI | InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18) |
| InChIKey | PAZQYDJGLKSCSI-UHFFFAOYSA-N |
| Mol Weight | 250.3 g/mol |
| Molecular Formula | C13H18N2O3 |
| Exact Mass | 250.131742 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 1KbPfRlgRbo |
|---|---|
| Name | Heptabarbital |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 250.131742445 u |
| Formula | C13H18N2O3 |
| InChI | InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18) |
| InChIKey | PAZQYDJGLKSCSI-UHFFFAOYSA-N |
| Molecular Weight | 250.298 g/mol |
| SMILES | N1C(NC(C(C1=O)(CC)C1=CCCCCC1)=O)=O |
| Spectrum/Structure Validation Score (Raman) | 0.965848 |