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4-(6-Benzo[B]pyrenyl)-1-(4-morpholinyl)-1-butanethione

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

4-(6-Benzo[B]pyrenyl)-1-(4-morpholinyl)-1-butanethione
SpectraBase Compound ID 4lHKmzy2zwM
InChI InChI=1S/C28H25NOS/c31-26(29-15-17-30-18-16-29)10-4-9-23-21-7-1-2-8-22(21)24-13-11-19-5-3-6-20-12-14-25(23)28(24)27(19)20/h1-3,5-8,11-14H,4,9-10,15-18H2
InChIKey QMHFHEOIYRWNQQ-UHFFFAOYSA-N
Mol Weight 423.57 g/mol
Molecular Formula C28H25NOS
Exact Mass 423.165686 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8sidHGpW6QZ
Name 4-(6-Benzo[B]pyrenyl)-1-(4-morpholinyl)-1-butanethione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 423.165685602 u
Formula C28H25NOS
InChI InChI=1S/C28H25NOS/c31-26(29-15-17-30-18-16-29)10-4-9-23-21-7-1-2-8-22(21)24-13-11-19-5-3-6-20-12-14-25(23)28(24)27(19)20/h1-3,5-8,11-14H,4,9-10,15-18H2
InChIKey QMHFHEOIYRWNQQ-UHFFFAOYSA-N
Molecular Weight 423.574 g/mol
SMILES C1=2C3=C(CCCC(N4CCOCC4)=S)C=4C(C1=CC=C1C2C(C=C3)=CC=C1)=CC=CC4