| SpectraBase Compound ID | EUdaz5AYVl3 |
|---|---|
| InChI | InChI=1S/C14H8N2O6S/c17-13(9-1-5-11(6-2-9)15(19)20)23-14(18)10-3-7-12(8-4-10)16(21)22/h1-8H |
| InChIKey | JKRPOJHFOVGSCM-UHFFFAOYSA-N |
| Mol Weight | 332.29 g/mol |
| Molecular Formula | C14H8N2O6S |
| Exact Mass | 332.010307 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HCEG2zSwuNS |
|---|---|
| Name | Benzenecarbothioic acid, 4-nitro-, anhydrosulfide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.010307154 u |
| Formula | C14H8N2O6S |
| InChI | InChI=1S/C14H8N2O6S/c17-13(9-1-5-11(6-2-9)15(19)20)23-14(18)10-3-7-12(8-4-10)16(21)22/h1-8H |
| InChIKey | JKRPOJHFOVGSCM-UHFFFAOYSA-N |
| Molecular Weight | 332.286 g/mol |
| SMILES | C=1(N(=O)=O)C=CC(C(SC(C=2C=CC(N(=O)=O)=CC2)=O)=O)=CC1 |