| SpectraBase Spectrum ID |
7grPJ8Fv9OS |
| Name |
Diethyl 4'-(2-(ethoxycarbonyl)allyl)-5'-(4-(ethoxycarbonyl)phenyl)-tetrathiafulvalene-4,5-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
608.066702550 u |
| Formula |
C27H28O8S4 |
| InChI |
InChI=1S/C27H28O8S4/c1-6-32-22(28)15(5)14-18-19(16-10-12-17(13-11-16)23(29)33-7-2)37-26(36-18)27-38-20(24(30)34-8-3)21(39-27)25(31)35-9-4/h10-13H,5-9,14H2,1-4H3 |
| InChIKey |
KMLWOQQWYCKPTJ-UHFFFAOYSA-N |
| Molecular Weight |
608.753 g/mol |
| SMILES |
C1(SC(=C(S1)C(=O)OCC)C(=O)OCC)=C1SC(=C(S1)C=1C=CC(=CC1)C(=O)OCC)CC(=C)C(=O)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.970256 |
