| SpectraBase Compound ID | 9j5UnAl7KE6 |
|---|---|
| InChI | InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22) |
| InChIKey | BECBKQYLJDEVDN-UHFFFAOYSA-N |
| Mol Weight | 320.35 g/mol |
| Molecular Formula | C18H16N4O2 |
| Exact Mass | 320.127326 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 28gaJ9ybziV |
|---|---|
| Name | Nilotinib-m (-cooh) me P1033 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 320.127325769 u |
| Formula | C18H16N4O2 |
| InChI | InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22) |
| InChIKey | BECBKQYLJDEVDN-UHFFFAOYSA-N |
| Molecular Weight | 320.352 g/mol |
| SMILES | C=1N=C(NC2=C(C=CC(=C2)C(OC)=O)C)N=C(C=2C=NC=CC2)C1 |