| SpectraBase Compound ID | LIGjNz1KCyO |
|---|---|
| InChI | InChI=1S/C16H12N4O/c1-16-6-12(11-4-2-3-5-14(11)21-16)13(9-19)15(20-16)10(7-17)8-18/h2-5,12-13,20H,6H2,1H3 |
| InChIKey | ZRKSFMKFRUIURC-UHFFFAOYSA-N |
| Mol Weight | 276.3 g/mol |
| Molecular Formula | C16H12N4O |
| Exact Mass | 276.101111 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Cq5vPxIxFnj |
|---|---|
| Name | 2,6-Methano-2H-1,3-benzoxazocine, propanedinitrile deriv. |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 276.101111021 u |
| Formula | C16H12N4O |
| InChI | InChI=1S/C16H12N4O/c1-16-6-12(11-4-2-3-5-14(11)21-16)13(9-19)15(20-16)10(7-17)8-18/h2-5,12-13,20H,6H2,1H3 |
| InChIKey | ZRKSFMKFRUIURC-UHFFFAOYSA-N |
| SMILES | C1(C(C2C3=CC=CC=C3OC(N1)(C2)C)C#N)=C(C#N)C#N |