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2-Bromobezoic acid, 2-adamantyl ester

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2-Bromobezoic acid, 2-adamantyl ester
SpectraBase Compound ID HJiNP5PgdtW
InChI InChI=1S/C17H19BrO2/c18-15-4-2-1-3-14(15)17(19)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2/t10-,11+,12-,13+,16-
InChIKey HGDISVYMDZKDJK-QXBYOMFKSA-N
Mol Weight 335.24 g/mol
Molecular Formula C17H19BrO2
Exact Mass 334.056843 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Huel7zrZwkr
Name 2-Bromobezoic acid, 2-adamantyl ester
Comments Computed using HOSE algorithm
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Exact Mass 334.056842850 u
Formula C17H19BrO2
InChI InChI=1S/C17H19BrO2/c18-15-4-2-1-3-14(15)17(19)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2/t10-,11+,12-,13+,16-
InChIKey HGDISVYMDZKDJK-QXBYOMFKSA-N
Molecular Weight 335.241 g/mol
SMILES [C@]12(C[C@@]3(C[C@](C2OC(=O)C2=C(C=CC=C2)Br)(C[C@](C1)(C3)[H])[H])[H])[H]