| SpectraBase Compound ID | 9BnZteCBzqF |
|---|---|
| InChI | InChI=1S/C20H20N4O/c21-13-7-2-8-14-24-18-12-6-5-11-17(18)19(23-24)20(25)22-15-16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,14-15H2,(H,22,25) |
| InChIKey | JISDUTVCVJSDFN-UHFFFAOYSA-N |
| Mol Weight | 332.41 g/mol |
| Molecular Formula | C20H20N4O |
| Exact Mass | 332.163711 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7Yme8k7BQW8 |
|---|---|
| Name | Benzyl-4cn-binaca |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.163711279 u |
| Formula | C20H20N4O |
| InChI | InChI=1S/C20H20N4O/c21-13-7-2-8-14-24-18-12-6-5-11-17(18)19(23-24)20(25)22-15-16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,14-15H2,(H,22,25) |
| InChIKey | JISDUTVCVJSDFN-UHFFFAOYSA-N |
| Molecular Weight | 332.407 g/mol |
| SMILES | C=1(C=2C(N(N1)CCCCC#N)=CC=CC2)C(NCC=1C=CC=CC1)=O |