| SpectraBase Compound ID | Hvk4kmsZfxC |
|---|---|
| InChI | InChI=1S/C21H16NO6P/c1-3-11-18(12-4-1)23-29(27-26-28-29,24-19-13-5-2-6-14-19)25-20-15-7-9-17-10-8-16-22-21(17)20/h1-16H |
| InChIKey | SNMDRQXIXLTRJC-UHFFFAOYSA-N |
| Mol Weight | 409.33 g/mol |
| Molecular Formula | C21H16NO6P |
| Exact Mass | 409.071524 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2Bho582Dzgr |
|---|---|
| Name | Trioxophosphetane-#3B |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 409.071524231 u |
| Formula | C21H16NO6P |
| InChI | InChI=1S/C21H16NO6P/c1-3-11-18(12-4-1)23-29(27-26-28-29,24-19-13-5-2-6-14-19)25-20-15-7-9-17-10-8-16-22-21(17)20/h1-16H |
| InChIKey | SNMDRQXIXLTRJC-UHFFFAOYSA-N |
| Molecular Weight | 409.334 g/mol |
| SMILES | C1=2N=CC=CC1=CC=CC2OP1(OC2=CC=CC=C2)(OC2=CC=CC=C2)OOO1 |