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4-Mercaptobenzoic acid, S-(N-propyloxycarbonyl)-, N-propyl ester
SpectraBase Compound ID FeyF15zMZUw
InChI InChI=1S/C14H18O4S/c1-3-9-17-13(15)11-5-7-12(8-6-11)19-14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKey LMASEMMDXXTSKM-UHFFFAOYSA-N
Mol Weight 282.35 g/mol
Molecular Formula C14H18O4S
Exact Mass 282.09258 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CSBWOc02bXr
Name 4-Mercaptobenzoic acid, S-(N-propyloxycarbonyl)-, N-propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 282.092580230 u
Formula C14H18O4S
InChI InChI=1S/C14H18O4S/c1-3-9-17-13(15)11-5-7-12(8-6-11)19-14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKey LMASEMMDXXTSKM-UHFFFAOYSA-N
SMILES C1=CC(=CC=C1C(=O)OCCC)SC(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.845826