| SpectraBase Compound ID | Ch7GnFaSg3I |
|---|---|
| InChI | InChI=1S/C22H22Cl2N4O2S/c23-19-7-15-11-25-1-2-26-12-16-8-20(24)10-18(22(16)30)14-28-4-6-31-5-3-27-13-17(9-19)21(15)29/h7-14,29-30H,1-6H2/b25-11+,26-12+,27-13-,28-14- |
| InChIKey | VWNUZHVQRJWJBC-LVWPYJOYSA-N |
| Mol Weight | 477.41 g/mol |
| Molecular Formula | C22H22Cl2N4O2S |
| Exact Mass | 476.084053 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8bJT0g1Qh6O |
|---|---|
| Name | 10,24-Dichloro-26,27-dihydroxy-3,6,14,20-tetraaza-17-thiatricyclo(20,3,1,1(8,12))heptacos-1(26),2,6,8(27),9,11,13,20,22,24-decaene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 476.084052536 u |
| Formula | C22H22Cl2N4O2S |
| InChI | InChI=1S/C22H22Cl2N4O2S/c23-19-7-15-11-25-1-2-26-12-16-8-20(24)10-18(22(16)30)14-28-4-6-31-5-3-27-13-17(9-19)21(15)29/h7-14,29-30H,1-6H2/b25-11+,26-12+,27-13-,28-14- |
| InChIKey | VWNUZHVQRJWJBC-LVWPYJOYSA-N |
| Molecular Weight | 477.410 g/mol |
| SMILES | C1(O)=C2\C=N\CC\N=C\C3=C(O)C(\C=N/CCSCC\N=C/C1=CC(Cl)=C2)=CC(Cl)=C3 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.901031 |