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3-chlorobenzyl 5H-[1,2,4]triazino[5,6-b]indol-3-yl sulfide

View entire compound with spectra: 2 NMR

3-chlorobenzyl 5H-[1,2,4]triazino[5,6-b]indol-3-yl sulfide
SpectraBase Compound ID 6GKRhst1P81
InChI InChI=1S/C16H11ClN4S/c17-11-5-3-4-10(8-11)9-22-16-19-15-14(20-21-16)12-6-1-2-7-13(12)18-15/h1-8H,9H2,(H,18,19,21)
InChIKey ULGFBOKTDGAJFR-UHFFFAOYSA-N
Mol Weight 326.81 g/mol
Molecular Formula C16H11ClN4S
Exact Mass 326.039295 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GvPr5p9tn2V
Name 3-Chlorobenzyl 5H-[1,2,4]triazino[5,6-B]indol-3-yl sulfide
Comments Computed using HOSE algorithm
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Exact Mass 326.039295244 u
Formula C16H11ClN4S
InChI InChI=1S/C16H11ClN4S/c17-11-5-3-4-10(8-11)9-22-16-19-15-14(20-21-16)12-6-1-2-7-13(12)18-15/h1-8H,9H2,(H,18,19,21)
InChIKey ULGFBOKTDGAJFR-UHFFFAOYSA-N
Molecular Weight 326.805 g/mol
SMILES N1C=2C=CC=CC2C=2C1=NC(=NN2)SCC=1C=C(Cl)C=CC1