| SpectraBase Compound ID | 3sEzDBTeae9 |
|---|---|
| InChI | InChI=1S/C19H16N2O4/c1-13(22)24-18-17(15-9-5-3-6-10-15)19(25-14(2)23)21(20-18)16-11-7-4-8-12-16/h3-12H,1-2H3 |
| InChIKey | DMHFFMDGDQQEJZ-UHFFFAOYSA-N |
| Mol Weight | 336.35 g/mol |
| Molecular Formula | C19H16N2O4 |
| Exact Mass | 336.111007 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1B2WcVDO7H0 |
|---|---|
| Name | Phenopyrazone 2ac P1129 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 336.111006999 u |
| Formula | C19H16N2O4 |
| InChI | InChI=1S/C19H16N2O4/c1-13(22)24-18-17(15-9-5-3-6-10-15)19(25-14(2)23)21(20-18)16-11-7-4-8-12-16/h3-12H,1-2H3 |
| InChIKey | DMHFFMDGDQQEJZ-UHFFFAOYSA-N |
| Molecular Weight | 336.347 g/mol |
| SMILES | C=1(N(N=C(C1C1=CC=CC=C1)OC(=O)C)C1=CC=CC=C1)OC(=O)C |