| SpectraBase Compound ID | L3a30GqBFgC |
|---|---|
| InChI | InChI=1S/C6H6BrN3/c7-5(1-8)3-10-4-6(10)2-9/h5-6H,3-4H2 |
| InChIKey | VPIFPZOJTLFCTD-UHFFFAOYSA-N |
| Mol Weight | 200.04 g/mol |
| Molecular Formula | C6H6BrN3 |
| Exact Mass | 198.97451 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Fl0CMhz7SJa |
|---|---|
| Name | (2-Bromo-2-cyanoethyl)aziridine-2-carbonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.974510205 u |
| Formula | C6H6BrN3 |
| InChI | InChI=1S/C6H6BrN3/c7-5(1-8)3-10-4-6(10)2-9/h5-6H,3-4H2 |
| InChIKey | VPIFPZOJTLFCTD-UHFFFAOYSA-N |
| SMILES | C(C1CN1CC(C#N)Br)#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891455 |