| SpectraBase Compound ID | 4hpRpTAhbZQ |
|---|---|
| InChI | InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2 |
| InChIKey | RIUVKCFFZBZEHS-UHFFFAOYSA-N |
| Mol Weight | 180.06 g/mol |
| Molecular Formula | C4H6BrNS |
| Exact Mass | 178.940433 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Ab3sEDCUOYR |
|---|---|
| Name | 3-Bromopropyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.940433371 u |
| Formula | C4H6BrNS |
| InChI | InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2 |
| InChIKey | RIUVKCFFZBZEHS-UHFFFAOYSA-N |
| SMILES | C(CCBr)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.958416 |