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3,3-bis(Piperidinomethyl)-6-bromo-7-methyl-4-chromanone

View entire compound with spectra: 2 NMR, and 1 FTIR

3,3-bis(Piperidinomethyl)-6-bromo-7-methyl-4-chromanone
SpectraBase Compound ID Ljzb2MJw6e
InChI InChI=1S/C22H31BrN2O2/c1-17-12-20-18(13-19(17)23)21(26)22(16-27-20,14-24-8-4-2-5-9-24)15-25-10-6-3-7-11-25/h12-13H,2-11,14-16H2,1H3
InChIKey UMZACLGYVIWUGS-UHFFFAOYSA-N
Mol Weight 435.41 g/mol
Molecular Formula C22H31BrN2O2
Exact Mass 434.156891 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 998EvB6AdeW
Name 3,3-bis(Piperidinomethyl)-6-bromo-7-methyl-4-chromanone
Comments Computed using HOSE algorithm
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Exact Mass 434.156891244 u
Formula C22H31BrN2O2
InChI InChI=1S/C22H31BrN2O2/c1-17-12-20-18(13-19(17)23)21(26)22(16-27-20,14-24-8-4-2-5-9-24)15-25-10-6-3-7-11-25/h12-13H,2-11,14-16H2,1H3
InChIKey UMZACLGYVIWUGS-UHFFFAOYSA-N
Molecular Weight 435.406 g/mol
SMILES CC=1C=C2C(=CC1Br)C(=O)C(CO2)(CN1CCCCC1)CN1CCCCC1