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4-Nitrobenzoic acid, 2-adamantyl ester

View entire compound with spectra: 1 NMR

4-Nitrobenzoic acid, 2-adamantyl ester
SpectraBase Compound ID CGMpCIENFq5
InChI InChI=1S/C17H19NO4/c19-17(12-1-3-15(4-2-12)18(20)21)22-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2/t10-,11+,13-,14+,16-
InChIKey XIFFZOAIQFVIKI-MAZMOSSOSA-N
Mol Weight 301.34 g/mol
Molecular Formula C17H19NO4
Exact Mass 301.131408 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FpFGQeJM7Km
Name 4-Nitrobenzoic acid, 2-adamantyl ester
Comments Computed using HOSE algorithm
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Exact Mass 301.131408092 u
Formula C17H19NO4
InChI InChI=1S/C17H19NO4/c19-17(12-1-3-15(4-2-12)18(20)21)22-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2/t10-,11+,13-,14+,16-
InChIKey XIFFZOAIQFVIKI-MAZMOSSOSA-N
Molecular Weight 301.342 g/mol
SMILES [C@]12(C[C@@]3(C[C@](C2OC(=O)C2=CC=C(C=C2)N(=O)=O)(C[C@](C1)(C3)[H])[H])[H])[H]