| SpectraBase Compound ID | 8QNeCMRSGXD |
|---|---|
| InChI | InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3 |
| InChIKey | YASXCQRGYJGIKD-UHFFFAOYSA-N |
| Mol Weight | 228.11 g/mol |
| Molecular Formula | C8H6BrNS |
| Exact Mass | 226.940433 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 4inYMukqw0d |
|---|---|
| Name | Benzene, 4-bromo-1-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(9)2-3-8(6)10-5-11/h2-4H,1H3 |
| InChIKey | YASXCQRGYJGIKD-UHFFFAOYSA-N |
| Molecular Weight | 228.107 g/mol |
| SMILES | C1(=C(C=CC(=C1)Br)N=C=S)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.875372 |