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4-bromobenzyl 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl sulfide

View entire compound with spectra: 2 NMR

4-bromobenzyl 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl sulfide
SpectraBase Compound ID 1XZ1ze07VYh
InChI InChI=1S/C18H13BrN4S/c19-14-8-6-13(7-9-14)11-24-18-16-10-22-23(17(16)20-12-21-18)15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKey CWCHJLMBSMKISJ-UHFFFAOYSA-N
Mol Weight 397.29 g/mol
Molecular Formula C18H13BrN4S
Exact Mass 396.004431 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HFXjyRZ7pO8
Name 4-Bromobenzyl 1-phenyl-1H-pyrazolo[3,4-D]pyrimidin-4-yl sulfide
Comments Computed using HOSE algorithm
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Exact Mass 396.004430609 u
Formula C18H13BrN4S
InChI InChI=1S/C18H13BrN4S/c19-14-8-6-13(7-9-14)11-24-18-16-10-22-23(17(16)20-12-21-18)15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKey CWCHJLMBSMKISJ-UHFFFAOYSA-N
Molecular Weight 397.294 g/mol
SMILES C1=CC=C(N2C3=C(C(SCC=4C=CC(=CC4)Br)=NC=N3)C=N2)C=C1