| SpectraBase Compound ID | CjXPRakRDR7 |
|---|---|
| InChI | InChI=1S/C18H13NO2/c19-9-10-1-3-11(4-2-10)14-8-15(20)16-12-5-6-13(7-12)17(16)18(14)21/h1-6,8,12-13,16-17H,7H2/t12-,13+,16+,17+/m0/s1 |
| InChIKey | CQXVFXLKZHWBFJ-NSNWQYSKSA-N |
| Mol Weight | 275.31 g/mol |
| Molecular Formula | C18H13NO2 |
| Exact Mass | 275.094629 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7Fo3wEFNGeG |
|---|---|
| Name | 1,4-Methanonaphthalene, benzonitrile deriv. |
| Alternate Name(s) | Benzonitrile, 4-(1,4,4a,5,8,8a-hexahydro-5,8-dioxo-1,4-methanonaphthalen-6-yl)-, (1.alpha.,4.alpha.,4a.alpha.,8a.alpha.)-(.+-.)- 4-[(1S,2R,7S,8R)-3,6-dioxotricyclo[6.2.1.0(2,7)]undeca-4,9-dien-4-yl]benzonitrile 6-(4'-Cyanophenyl)-1,4.alpha.,4a.alpha.,5.alpha.,8.beta.,8a.alpha.-hexahydro-1,4-methanonaphthalene-5,8-dione |
| CAS Registry Number | 118171-97-4 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C18H13NO2 |
| InChI | InChI=1S/C18H13NO2/c19-9-10-1-3-11(4-2-10)14-8-15(20)16-12-5-6-13(7-12)17(16)18(14)21/h1-6,8,12-13,16-17H,7H2/t12-,13+,16+,17+/m0/s1 |
| InChIKey | CQXVFXLKZHWBFJ-NSNWQYSKSA-N |
| Molecular Weight | 275.307 g/mol |
| SMILES | C1(C(=CC([C@@]2([C@]1([C@@]1(C=C[C@@]2([H])C1)[H])[H])[H])=O)c1ccc(C#N)cc1)=O |
| SPLASH | splash10-004j-0090000000-f144bad2cd1c50a305ac |
| Source of Spectrum | J-54-191-8 |
| Wiley ID | 1279306 |