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Brodifacoum me

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

Brodifacoum me
SpectraBase Compound ID Fl9C7QCNSBN
InChI InChI=1S/C32H25BrO3/c1-35-31-27-8-4-5-9-29(27)36-32(34)30(31)28-19-24(18-23-6-2-3-7-26(23)28)22-12-10-20(11-13-22)21-14-16-25(33)17-15-21/h2-17,24,28H,18-19H2,1H3
InChIKey UCSQAKHOOAVVNH-UHFFFAOYSA-N
Mol Weight 537.5 g/mol
Molecular Formula C32H25BrO3
Exact Mass 536.098708 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CIGotNU7BaX
Name Brodifacoum me
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 536.098707662 u
Formula C32H25BrO3
InChI InChI=1S/C32H25BrO3/c1-35-31-27-8-4-5-9-29(27)36-32(34)30(31)28-19-24(18-23-6-2-3-7-26(23)28)22-12-10-20(11-13-22)21-14-16-25(33)17-15-21/h2-17,24,28H,18-19H2,1H3
InChIKey UCSQAKHOOAVVNH-UHFFFAOYSA-N
Molecular Weight 537.453 g/mol
SMILES C1(C2C3=C(CC(C2)C=2C=CC(C=4C=CC(=CC4)Br)=CC2)C=CC=C3)=C(C=2C(OC1=O)=CC=CC2)OC