| SpectraBase Compound ID | BsDgWAo09DV |
|---|---|
| InChI | InChI=1S/C7H2I3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H |
| InChIKey | SZYVXSBAIDCHLS-UHFFFAOYSA-N |
| Mol Weight | 512.87 g/mol |
| Molecular Formula | C7H2I3NS |
| Exact Mass | 512.704205 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9glWTRJtOM9 |
|---|---|
| Name | N-(2,4,6-Triiodophenyl)isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 512.704205242 u |
| Formula | C7H2I3NS |
| InChI | InChI=1S/C7H2I3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H |
| InChIKey | SZYVXSBAIDCHLS-UHFFFAOYSA-N |
| Molecular Weight | 512.873 g/mol |
| SMILES | C=1(C(=CC(=CC1I)I)I)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.849026 |