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4-Cyanobenzoic acid, 2-(1-adamantyl)ethyl ester

View entire compound with spectra: 1 NMR

4-Cyanobenzoic acid, 2-(1-adamantyl)ethyl ester
SpectraBase Compound ID GURyx4BJGe1
InChI InChI=1S/C20H23NO2/c21-13-14-1-3-18(4-2-14)19(22)23-6-5-20-10-15-7-16(11-20)9-17(8-15)12-20/h1-4,15-17H,5-12H2/t15-,16+,17-,20+
InChIKey AZWYYPCUJHQVSQ-FRIOTGHOSA-N
Mol Weight 309.41 g/mol
Molecular Formula C20H23NO2
Exact Mass 309.172879 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1Wg6oMy4qMw
Name 4-Cyanobenzoic acid, 2-(1-adamantyl)ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 309.172878983 u
Formula C20H23NO2
InChI InChI=1S/C20H23NO2/c21-13-14-1-3-18(4-2-14)19(22)23-6-5-20-10-15-7-16(11-20)9-17(8-15)12-20/h1-4,15-17H,5-12H2/t15-,16+,17-,20+
InChIKey AZWYYPCUJHQVSQ-FRIOTGHOSA-N
Molecular Weight 309.409 g/mol
SMILES C(OCCC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])(=O)C=1C=CC(C#N)=CC1