![2-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]propanedinitrile](/api/spectrum/3GSSnHTeAdS/structure.png?h=300&w=458 "2-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]propanedinitrile")
| SpectraBase Compound ID | GOZ4NXnnjMv |
|---|---|
| InChI | InChI=1S/C13H12N2O3/c1-17-12-4-3-10(6-13(12)18-2)11(16)5-9(7-14)8-15/h3-4,6,9H,5H2,1-2H3 |
| InChIKey | QDBKDDQBOBFIMV-UHFFFAOYSA-N |
| Mol Weight | 244.25 g/mol |
| Molecular Formula | C13H12N2O3 |
| Exact Mass | 244.084792 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3GSSnHTeAdS |
|---|---|
| Name | 2-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]propanedinitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 244.084792251 u |
| Formula | C13H12N2O3 |
| InChI | InChI=1S/C13H12N2O3/c1-17-12-4-3-10(6-13(12)18-2)11(16)5-9(7-14)8-15/h3-4,6,9H,5H2,1-2H3 |
| InChIKey | QDBKDDQBOBFIMV-UHFFFAOYSA-N |
| Molecular Weight | 244.250 g/mol |
| SMILES | C(C#N)(C#N)CC(C1=CC(OC)=C(OC)C=C1)=O |