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(1-formyl-4-methoxy-9H-pyrido[3,4-b]indol-8-yl) 4-methylbenzenesulfonate

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(1-formyl-4-methoxy-9H-pyrido[3,4-b]indol-8-yl) 4-methylbenzenesulfonate
SpectraBase Compound ID C6o3Yc6UXko
InChI InChI=1S/C20H16N2O5S/c1-12-6-8-13(9-7-12)28(24,25)27-16-5-3-4-14-18-17(26-2)10-21-15(11-23)20(18)22-19(14)16/h3-11,22H,1-2H3
InChIKey SQSYZRCPSVMZSB-UHFFFAOYSA-N
Mol Weight 396.42 g/mol
Molecular Formula C20H16N2O5S
Exact Mass 396.077993 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FttrKhjd8Ja
Name (1-Formyl-4-methoxy-9H-pyrido[3,4-B]indol-8-yl) 4-methylbenzenesulfonate
Comments Computed using HOSE algorithm
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Exact Mass 396.077992792 u
Formula C20H16N2O5S
InChI InChI=1S/C20H16N2O5S/c1-12-6-8-13(9-7-12)28(24,25)27-16-5-3-4-14-18-17(26-2)10-21-15(11-23)20(18)22-19(14)16/h3-11,22H,1-2H3
InChIKey SQSYZRCPSVMZSB-UHFFFAOYSA-N
Molecular Weight 396.417 g/mol
SMILES C=1(OS(C=2C=CC(=CC2)C)(=O)=O)C=2NC=3C(=NC=C(C3C2C=CC1)OC)C=O