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3-Carbethoxy-6-N-butyl-7-octylmercapto-4[1H]quinolone

View entire compound with spectra: 1 FTIR

3-Carbethoxy-6-N-butyl-7-octylmercapto-4[1H]quinolone
SpectraBase Compound ID FBhySTuA79K
InChI InChI=1S/C24H35NO3S/c1-4-7-9-10-11-12-14-29-22-16-21-19(15-18(22)13-8-5-2)23(26)20(17-25-21)24(27)28-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
InChIKey FKYMOULJAHFUIN-UHFFFAOYSA-N
Mol Weight 417.6 g/mol
Molecular Formula C24H35NO3S
Exact Mass 417.233765 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7SJ0O17eu2R
Name 3-Carbethoxy-6-N-butyl-7-octylmercapto-4[1H]quinolone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 417.233765162 u
Formula C24H35NO3S
InChI InChI=1S/C24H35NO3S/c1-4-7-9-10-11-12-14-29-22-16-21-19(15-18(22)13-8-5-2)23(26)20(17-25-21)24(27)28-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
InChIKey FKYMOULJAHFUIN-UHFFFAOYSA-N
Molecular Weight 417.608 g/mol
SMILES C1(=C(C=C2C(=C1)NC=C(C2=O)C(OCC)=O)CCCC)SCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.934286