| SpectraBase Compound ID | GIRdQgdTbTc |
|---|---|
| InChI | InChI=1S/C12H9ClN4S/c13-9-4-2-1-3-8(9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17) |
| InChIKey | ZITSATWAZDKOBF-UHFFFAOYSA-N |
| Mol Weight | 276.75 g/mol |
| Molecular Formula | C12H9ClN4S |
| Exact Mass | 276.023645 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AJc5vvSCTOq |
|---|---|
| Name | 2-Chlorobenzyl 7H-purin-6-yl sulfide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 276.023645180 u |
| Formula | C12H9ClN4S |
| InChI | InChI=1S/C12H9ClN4S/c13-9-4-2-1-3-8(9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17) |
| InChIKey | ZITSATWAZDKOBF-UHFFFAOYSA-N |
| SMILES | C(SC1=NC=NC2=C1NC=N2)C1=C(C=CC=C1)Cl |