| SpectraBase Compound ID | p75h9FYDPS |
|---|---|
| InChI | InChI=1S/C12H10ClN5/c13-9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18) |
| InChIKey | FXGQGYBMZKLBKX-UHFFFAOYSA-N |
| Mol Weight | 259.7 g/mol |
| Molecular Formula | C12H10ClN5 |
| Exact Mass | 259.062473 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9Dvb5Fiwt72 |
|---|---|
| Name | N-(3-Chlorobenzyl)-9H-purin-6-amine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 259.062473042 u |
| Formula | C12H10ClN5 |
| InChI | InChI=1S/C12H10ClN5/c13-9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18) |
| InChIKey | FXGQGYBMZKLBKX-UHFFFAOYSA-N |
| SMILES | C1(Cl)=CC(=CC=C1)CNC1=NC=NC2=C1N=CN2 |