| SpectraBase Compound ID | FoWJkJSpr4H |
|---|---|
| InChI | InChI=1S/C11H7N3O4S/c15-9-8(10(16)13-11(19)12-9)5-6-1-3-7(4-2-6)14(17)18/h1-5H,(H2,12,13,15,16,19) |
| InChIKey | NUXLIUKKUOCVQG-UHFFFAOYSA-N |
| Mol Weight | 277.25 g/mol |
| Molecular Formula | C11H7N3O4S |
| Exact Mass | 277.015727 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K51C8mWRW4H |
|---|---|
| Name | 5-(4-Nitrobenzylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 277.015726887 u |
| Formula | C11H7N3O4S |
| InChI | InChI=1S/C11H7N3O4S/c15-9-8(10(16)13-11(19)12-9)5-6-1-3-7(4-2-6)14(17)18/h1-5H,(H2,12,13,15,16,19) |
| InChIKey | NUXLIUKKUOCVQG-UHFFFAOYSA-N |
| SMILES | C1(C(NC(NC1=O)=S)=O)=CC=1C=CC(N(=O)=O)=CC1 |