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Diethyl 2-(benzo[b]thiophen-3-ylmethyl)-2-butylmalonate

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

Diethyl 2-(benzo[b]thiophen-3-ylmethyl)-2-butylmalonate
SpectraBase Compound ID 5bKN2Tq3bDc
InChI InChI=1S/C20H26O4S/c1-4-7-12-20(18(21)23-5-2,19(22)24-6-3)13-15-14-25-17-11-9-8-10-16(15)17/h8-11,14H,4-7,12-13H2,1-3H3
InChIKey WTZMQOJPASXYJO-UHFFFAOYSA-N
Mol Weight 362.48 g/mol
Molecular Formula C20H26O4S
Exact Mass 362.15518 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4m7c5SORzez
Name Diethyl 2-(benzo[B]thiophen-3-ylmethyl)-2-butylmalonate
Comments Computed using HOSE algorithm
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Exact Mass 362.155180487 u
Formula C20H26O4S
InChI InChI=1S/C20H26O4S/c1-4-7-12-20(18(21)23-5-2,19(22)24-6-3)13-15-14-25-17-11-9-8-10-16(15)17/h8-11,14H,4-7,12-13H2,1-3H3
InChIKey WTZMQOJPASXYJO-UHFFFAOYSA-N
Molecular Weight 362.484 g/mol
SMILES C(C(C(=O)OCC)(CC1=CSC=2C=CC=CC12)CCCC)(=O)OCC