| SpectraBase Compound ID | GLobTWIYv1j |
|---|---|
| InChI | InChI=1S/C12H16BrN/c1-10(9-14)7-8-12(13)11-5-3-2-4-6-11/h1-8H2 |
| InChIKey | OWBSINNZJIPJRL-UHFFFAOYSA-N |
| Mol Weight | 254.17 g/mol |
| Molecular Formula | C12H16BrN |
| Exact Mass | 253.046613 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BGK6TsaM5lu |
|---|---|
| Name | 5-Bromo-5-cyclohexylidene-2-methylenepentanenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 253.046612519 u |
| Formula | C12H16BrN |
| InChI | InChI=1S/C12H16BrN/c1-10(9-14)7-8-12(13)11-5-3-2-4-6-11/h1-8H2 |
| InChIKey | OWBSINNZJIPJRL-UHFFFAOYSA-N |
| Molecular Weight | 254.171 g/mol |
| SMILES | C1(CCCCC1)=C(CCC(=C)C#N)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.900684 |