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

View entire compound with spectra: 1 NMR

4-Nitrobenzoic acid, 2-(1-adamantyl)ethyl ester
SpectraBase Compound ID 44jM2CRyBxv
InChI InChI=1S/C19H23NO4/c21-18(16-1-3-17(4-2-16)20(22)23)24-6-5-19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2/t13-,14+,15-,19+
InChIKey JCJJGUYMHKBSAR-IZUZZMAOSA-N
Mol Weight 329.4 g/mol
Molecular Formula C19H23NO4
Exact Mass 329.162708 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cccb02OypYx
Name 4-Nitrobenzoic acid, 2-(1-adamantyl)ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 329.162708221 u
Formula C19H23NO4
InChI InChI=1S/C19H23NO4/c21-18(16-1-3-17(4-2-16)20(22)23)24-6-5-19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2/t13-,14+,15-,19+
InChIKey JCJJGUYMHKBSAR-IZUZZMAOSA-N
Molecular Weight 329.396 g/mol
SMILES [C@]12(CC3(C[C@](C2)(C[C@](C1)(C3)[H])[H])CCOC(=O)C1=CC=C(C=C1)N(=O)=O)[H]