| SpectraBase Compound ID | GLCfR7O4Ssu |
|---|---|
| InChI | InChI=1S/C13H9F3N4O/c14-13(15,16)12-18-10-9(11(21)19-12)17-7-20(10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19,21) |
| InChIKey | PDGDJVYIXFULSD-UHFFFAOYSA-N |
| Mol Weight | 294.24 g/mol |
| Molecular Formula | C13H9F3N4O |
| Exact Mass | 294.072845 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ESdo4DB5Z8k |
|---|---|
| Name | 9-(Phenylmethyl)-2-(trifluoromethyl)-3H-purin-6-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 294.072845414 u |
| Formula | C13H9F3N4O |
| InChI | InChI=1S/C13H9F3N4O/c14-13(15,16)12-18-10-9(11(21)19-12)17-7-20(10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19,21) |
| InChIKey | PDGDJVYIXFULSD-UHFFFAOYSA-N |
| Molecular Weight | 294.237 g/mol |
| SMILES | C12=C(N=CN2CC=2C=CC=CC2)C(=O)NC(=N1)C(F)(F)F |