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3-Bromo-7-hydroxy-8-(2-mercaptopropionyl)-4-methylcoumarin, 8-(dimethyldithiocarbamate)

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 Raman

3-Bromo-7-hydroxy-8-(2-mercaptopropionyl)-4-methylcoumarin, 8-(dimethyldithiocarbamate)
SpectraBase Compound ID CrcPUbDFTd2
InChI InChI=1S/C16H16BrNO4S2/c1-7-9-5-6-10(19)11(14(9)22-15(21)12(7)17)13(20)8(2)24-16(23)18(3)4/h5-6,8,19H,1-4H3
InChIKey VXKCRAHXJOYEAF-UHFFFAOYSA-N
Mol Weight 430.33 g/mol
Molecular Formula C16H16BrNO4S2
Exact Mass 428.970413 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7ZPgGv4eWWW
Name 3-Bromo-7-hydroxy-8-(2-mercaptopropionyl)-4-methylcoumarin, 8-(dimethyldithiocarbamate)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 428.970413343 u
Formula C16H16BrNO4S2
InChI InChI=1S/C16H16BrNO4S2/c1-7-9-5-6-10(19)11(14(9)22-15(21)12(7)17)13(20)8(2)24-16(23)18(3)4/h5-6,8,19H,1-4H3
InChIKey VXKCRAHXJOYEAF-UHFFFAOYSA-N
Molecular Weight 430.331 g/mol
SMILES OC=1C=CC=2C(=C(C(OC2C1C(C(SC(=S)N(C)C)C)=O)=O)Br)C