SpectraBase Compound ID | DxcHVZ4Bx7C |
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InChI | InChI=1S/C7H12O/c1-2-4-6-8-7-5-3-1/h1-2H,3-7H2/b2-1- |
InChIKey | RFFXHXVPTVMXRY-UPHRSURJSA-N |
Mol Weight | 112.17 g/mol |
Molecular Formula | C7H12O |
Exact Mass | 112.088815 g/mol |
SpectraBase Spectrum ID | 6T46D61Ltih |
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Name | 2H-Oxocin, 3,4,7,8-tetrahydro-, (Z)- |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 112.088815005 u |
Formula | C7H12O |
InChI | InChI=1S/C7H12O/c1-2-4-6-8-7-5-3-1/h1-2H,3-7H2/b2-1- |
InChIKey | RFFXHXVPTVMXRY-UPHRSURJSA-N |
Molecular Weight | 112.172 g/mol |
SMILES | C1OCCC\C=C/C1 |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932036 |