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Methyl 6-(benzylthio)-3-(1',3'-dioxo-1',3'-dihydro-2H-isoindol-2'-yl)-hexanoate

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Methyl 6-(benzylthio)-3-(1',3'-dioxo-1',3'-dihydro-2H-isoindol-2'-yl)-hexanoate
SpectraBase Compound ID 8nW7ikhyWR9
InChI InChI=1S/C22H23NO4S/c1-27-20(24)14-17(10-7-13-28-15-16-8-3-2-4-9-16)23-21(25)18-11-5-6-12-19(18)22(23)26/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
InChIKey YKBYWPDSPJBRTK-UHFFFAOYSA-N
Mol Weight 397.49 g/mol
Molecular Formula C22H23NO4S
Exact Mass 397.134779 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HWANSILjhge
Name Methyl 6-(benzylthio)-3-(1',3'-dioxo-1',3'-dihydro-2H-isoindol-2'-yl)-hexanoate
Comments Computed using HOSE algorithm
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Exact Mass 397.134779395 u
Formula C22H23NO4S
InChI InChI=1S/C22H23NO4S/c1-27-20(24)14-17(10-7-13-28-15-16-8-3-2-4-9-16)23-21(25)18-11-5-6-12-19(18)22(23)26/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
InChIKey YKBYWPDSPJBRTK-UHFFFAOYSA-N
Molecular Weight 397.489 g/mol
SMILES C1(N(C(C=2C=CC=CC12)=O)C(CC(=O)OC)CCCSCC1=CC=CC=C1)=O