SpectraBase Compound ID | 1xGq6wD2KqU |
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InChI | InChI=1S/C12H16BrNO/c1-4-5-11(15)14-12-8(2)6-10(13)7-9(12)3/h6-7H,4-5H2,1-3H3,(H,14,15) |
InChIKey | WTVFJMRDZFMORV-UHFFFAOYSA-N |
Mol Weight | 270.17 g/mol |
Molecular Formula | C12H16BrNO |
Exact Mass | 269.041527 g/mol |
SpectraBase Spectrum ID | 6gTR3rdDJC9 |
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Name | 4'-Bromo-2',6'-butyroxylidide |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 269.041527138 u |
Formula | C12H16BrNO |
InChI | InChI=1S/C12H16BrNO/c1-4-5-11(15)14-12-8(2)6-10(13)7-9(12)3/h6-7H,4-5H2,1-3H3,(H,14,15) |
InChIKey | WTVFJMRDZFMORV-UHFFFAOYSA-N |
Molecular Weight | 270.170 g/mol |
SMILES | N(C1=C(C=C(C=C1C)Br)C)C(CCC)=O |
Spectrum/Structure Validation Score (Raman) | 0.981114 |