| SpectraBase Compound ID | 2bWJViWXV78 |
|---|---|
| InChI | InChI=1S/C21H21NO4/c1-13(23)12-17(14-8-10-15(22-2)11-9-14)19-20(25-3)16-6-4-5-7-18(16)26-21(19)24/h4-11,17,22H,12H2,1-3H3 |
| InChIKey | YTHUXANFWOAQCB-UHFFFAOYSA-N |
| Mol Weight | 351.4 g/mol |
| Molecular Formula | C21H21NO4 |
| Exact Mass | 351.147058 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6Yo2EV4pFPT |
|---|---|
| Name | Acenocoumarol-m (amino-) 2me P1213 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 351.147058156 u |
| Formula | C21H21NO4 |
| InChI | InChI=1S/C21H21NO4/c1-13(23)12-17(14-8-10-15(22-2)11-9-14)19-20(25-3)16-6-4-5-7-18(16)26-21(19)24/h4-11,17,22H,12H2,1-3H3 |
| InChIKey | YTHUXANFWOAQCB-UHFFFAOYSA-N |
| Molecular Weight | 351.402 g/mol |
| SMILES | C1(=C(C=2C=CC=CC2OC1=O)OC)C(C=1C=CC(NC)=CC1)CC(=O)C |