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Bromadiolone-A (-H2O) me

View entire compound with spectra: 1 NMR

Bromadiolone-A (-H2O) me
SpectraBase Compound ID Kw5X8evd9My
InChI InChI=1S/C31H23BrO3/c1-34-30-27-9-5-6-10-28(27)35-31(33)29(30)26(24-7-3-2-4-8-24)20-13-21-11-14-22(15-12-21)23-16-18-25(32)19-17-23/h2-20,26H,1H3/b20-13+
InChIKey JHFPDOMGWKCRER-DEDYPNTBSA-N
Mol Weight 523.43 g/mol
Molecular Formula C31H23BrO3
Exact Mass 522.083058 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9zx7JYL8Nrk
Name Bromadiolone-A (-H2O) me
Comments Computed using HOSE algorithm
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Exact Mass 522.083057598 u
Formula C31H23BrO3
InChI InChI=1S/C31H23BrO3/c1-34-30-27-9-5-6-10-28(27)35-31(33)29(30)26(24-7-3-2-4-8-24)20-13-21-11-14-22(15-12-21)23-16-18-25(32)19-17-23/h2-20,26H,1H3/b20-13+
InChIKey JHFPDOMGWKCRER-DEDYPNTBSA-N
Molecular Weight 523.426 g/mol
SMILES C1(C(C2=CC=CC=C2)\C=C\C=2C=CC(C3=CC=C(C=C3)Br)=CC2)=C(C=2C(OC1=O)=CC=CC2)OC