| SpectraBase Compound ID | FV6mgDWor1A |
|---|---|
| InChI | InChI=1S/C8H6BrNS/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3 |
| InChIKey | RXWYFLRAEYPAIV-UHFFFAOYSA-N |
| Mol Weight | 228.11 g/mol |
| Molecular Formula | C8H6BrNS |
| Exact Mass | 226.940433 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FLG8YoGxn6D |
|---|---|
| Name | Benzene, 1-bromo-4-isothiocyanato-2-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 226.940433371 u |
| Formula | C8H6BrNS |
| InChI | InChI=1S/C8H6BrNS/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3 |
| InChIKey | RXWYFLRAEYPAIV-UHFFFAOYSA-N |
| Molecular Weight | 228.107 g/mol |
| SMILES | C1=C(C=CC(=C1C)Br)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.854466 |