| SpectraBase Compound ID | GU43uyI7Fvn |
|---|---|
| InChI | InChI=1S/C17H16O4S/c1-3-20-16(18)12-8-4-5-9-13(12)17(19)21-14-10-6-7-11-15(14)22-2/h4-11H,3H2,1-2H3 |
| InChIKey | XJYXXBRNDRZRDD-UHFFFAOYSA-N |
| Mol Weight | 316.37 g/mol |
| Molecular Formula | C17H16O4S |
| Exact Mass | 316.07693 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BMvnRdJF2Pj |
|---|---|
| Name | Phthalic acid, ethyl 2-(methylthio)phenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 316.076930165 u |
| Formula | C17H16O4S |
| InChI | InChI=1S/C17H16O4S/c1-3-20-16(18)12-8-4-5-9-13(12)17(19)21-14-10-6-7-11-15(14)22-2/h4-11H,3H2,1-2H3 |
| InChIKey | XJYXXBRNDRZRDD-UHFFFAOYSA-N |
| Molecular Weight | 316.371 g/mol |
| SMILES | C1=CC(=C(C=C1)C(OCC)=O)C(OC1=C(SC)C=CC=C1)=O |