![6-[(4-Methylphenyl)methylthio]puryne](/api/spectrum/Km0B3JZAhE2/structure.png?h=300&w=458 "6-[(4-Methylphenyl)methylthio]puryne")
| SpectraBase Compound ID | FSi0wt0Jz21 |
|---|---|
| InChI | InChI=1S/C14H12N4OS/c1-9-2-4-10(5-3-9)11(19)6-20-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,15,16,17,18) |
| InChIKey | FJCMPWXHYUAWDE-UHFFFAOYSA-N |
| Mol Weight | 284.34 g/mol |
| Molecular Formula | C14H12N4OS |
| Exact Mass | 284.073182 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Km0B3JZAhE2 |
|---|---|
| Name | 6-[(4-Methylphenyl)methylthio]puryne |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 284.073182195 u |
| Formula | C14H12N4OS |
| InChI | InChI=1S/C14H12N4OS/c1-9-2-4-10(5-3-9)11(19)6-20-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,15,16,17,18) |
| InChIKey | FJCMPWXHYUAWDE-UHFFFAOYSA-N |
| SMILES | C1(=NC=NC=2NC=NC12)SCC(C1=CC=C(C=C1)C)=O |