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4(1H)-Pyrimidinone, 5-bromo-2-[[4-(2-naphthalenyloxy)butyl]thio]-
SpectraBase Compound ID 5S1eVVnK0HJ
InChI InChI=1S/C18H17BrN2O2S/c19-16-12-20-18(21-17(16)22)24-10-4-3-9-23-15-8-7-13-5-1-2-6-14(13)11-15/h1-2,5-8,11-12H,3-4,9-10H2,(H,20,21,22)
InChIKey APVSWNQDEYSPMJ-UHFFFAOYSA-N
Mol Weight 405.31 g/mol
Molecular Formula C18H17BrN2O2S
Exact Mass 404.019412 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JWfok1X3aOr
Name 4(1H)-Pyrimidinone, 5-bromo-2-[[4-(2-naphthalenyloxy)butyl]thio]-
Comments Computed using HOSE algorithm
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Exact Mass 404.019411967 u
Formula C18H17BrN2O2S
InChI InChI=1S/C18H17BrN2O2S/c19-16-12-20-18(21-17(16)22)24-10-4-3-9-23-15-8-7-13-5-1-2-6-14(13)11-15/h1-2,5-8,11-12H,3-4,9-10H2,(H,20,21,22)
InChIKey APVSWNQDEYSPMJ-UHFFFAOYSA-N
Molecular Weight 405.310 g/mol
SMILES C1(N=C(NC=C1Br)SCCCCOC=1C=C2C=CC=CC2=CC1)=O