| SpectraBase Compound ID | 6ORemoUSu1B |
|---|---|
| InChI | InChI=1S/C17H19ClN4O4/c1-12-10-13(21(6-8-23)7-9-24)2-4-16(12)19-20-17-5-3-14(22(25)26)11-15(17)18/h2-5,10-11,23-24H,6-9H2,1H3/b20-19+ |
| InChIKey | NBEXAEYARUBYDV-FMQUCBEESA-N |
| Mol Weight | 378.82 g/mol |
| Molecular Formula | C17H19ClN4O4 |
| Exact Mass | 378.109483 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4ToO9GRgaff |
|---|---|
| Name | Durosperse rubine 3B |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 378.109482804 u |
| Formula | C17H19ClN4O4 |
| InChI | InChI=1S/C17H19ClN4O4/c1-12-10-13(21(6-8-23)7-9-24)2-4-16(12)19-20-17-5-3-14(22(25)26)11-15(17)18/h2-5,10-11,23-24H,6-9H2,1H3/b20-19+ |
| InChIKey | NBEXAEYARUBYDV-FMQUCBEESA-N |
| Molecular Weight | 378.816 g/mol |
| SMILES | OCCN(CCO)C1=CC(=C(C=C1)\N=N\C=1C(=CC(=CC1)N(=O)=O)Cl)C |