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18-Bromo[4.2]paracyclophane-7-carboxylic acid methyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

18-Bromo[4.2]paracyclophane-7-carboxylic acid methyl ester
SpectraBase Compound ID BGxPwS9WM7d
InChI InChI=1S/C20H21BrO2/c1-23-20(22)18-12-14-4-2-3-5-15-7-9-17(19(21)13-15)11-10-16(18)8-6-14/h6-9,12-13H,2-5,10-11H2,1H3
InChIKey ABKOFRAZIVWOJQ-UHFFFAOYSA-N
Mol Weight 373.29 g/mol
Molecular Formula C20H21BrO2
Exact Mass 372.072493 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C98ZLt7ZJtJ
Name 18-Bromo[4.2]paracyclophane-7-carboxylic acid methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 372.072492914 u
Formula C20H21BrO2
InChI InChI=1S/C20H21BrO2/c1-23-20(22)18-12-14-4-2-3-5-15-7-9-17(19(21)13-15)11-10-16(18)8-6-14/h6-9,12-13H,2-5,10-11H2,1H3
InChIKey ABKOFRAZIVWOJQ-UHFFFAOYSA-N
Molecular Weight 373.290 g/mol
SMILES C1(C(=O)OC)=C2CCC3=C(C=C(CCCCC(=C1)C=C2)C=C3)Br