| SpectraBase Compound ID | zoKeAuzP3E |
|---|---|
| InChI | InChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1 |
| InChIKey | NTOOJLUHUFUGQI-UHFFFAOYSA-M |
| Mol Weight | 473.43 g/mol |
| Molecular Formula | C22H16N3NaO6S |
| Exact Mass | 473.065751 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JQsiun9Wopf |
|---|---|
| Name | Elcacid alizarine blue 2gl |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 473.065750695 u |
| Formula | C22H16N3NaO6S |
| InChI | InChI=1S/C22H17N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1 |
| InChIKey | NTOOJLUHUFUGQI-UHFFFAOYSA-M |
| Molecular Weight | 473.435 g/mol |
| SMILES | NC=1C=2C(C=3C=CC=CC3C(C2C(=CC1S(=O)(=O)O[Na])NC1=CC=C(C=C1)NC(=O)C)=O)=O |