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Picolinyl 10-thia-stearate

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

Picolinyl 10-thia-stearate
SpectraBase Compound ID 1w8dpmBbDdW
InChI InChI=1S/C23H39NO2S/c1-2-3-4-5-9-12-18-27-19-13-10-7-6-8-11-16-23(25)26-21-22-15-14-17-24-20-22/h14-15,17,20H,2-13,16,18-19,21H2,1H3
InChIKey FOBKQKHDBWXWAX-UHFFFAOYSA-N
Mol Weight 393.6 g/mol
Molecular Formula C23H39NO2S
Exact Mass 393.270151 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9P7aezg09E5
Name Picolinyl 10-thia-stearate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 393.270150672 u
Formula C23H39NO2S
InChI InChI=1S/C23H39NO2S/c1-2-3-4-5-9-12-18-27-19-13-10-7-6-8-11-16-23(25)26-21-22-15-14-17-24-20-22/h14-15,17,20H,2-13,16,18-19,21H2,1H3
InChIKey FOBKQKHDBWXWAX-UHFFFAOYSA-N
Molecular Weight 393.630 g/mol
SMILES C1=CN=CC(=C1)COC(CCCCCCCCSCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.830741