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(Phenylthio)acetic acid, tridecyl ester

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(Phenylthio)acetic acid, tridecyl ester
SpectraBase Compound ID 3vC9qUYGEXT
InChI InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-24-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3
InChIKey AZPHKVXGGROXDY-UHFFFAOYSA-N
Mol Weight 350.6 g/mol
Molecular Formula C21H34O2S
Exact Mass 350.227952 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AY4yOFQrpIe
Name (Phenylthio)acetic acid, tridecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 350.227951507 u
Formula C21H34O2S
InChI InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-24-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3
InChIKey AZPHKVXGGROXDY-UHFFFAOYSA-N
Molecular Weight 350.561 g/mol
SMILES C1=CC=C(C=C1)SCC(OCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.939852