SpectraBase Compound ID | LLw80zhCDgl |
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InChI | InChI=1S/C9H9NO/c1-7(11)10-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3 |
InChIKey | ATRAWMVKSZOORH-UHFFFAOYSA-N |
Mol Weight | 147.18 g/mol |
Molecular Formula | C9H9NO |
Exact Mass | 147.068414 g/mol |
SpectraBase Spectrum ID | HpxxOdWr2lm |
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Name | 1-(7-Azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)ethanone |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 147.068413913 u |
Formula | C9H9NO |
InChI | InChI=1S/C9H9NO/c1-7(11)10-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3 |
InChIKey | ATRAWMVKSZOORH-UHFFFAOYSA-N |
Molecular Weight | 147.177 g/mol |
SMILES | C1=2N(CC1=CC=CC2)C(=O)C |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.944508 |