| SpectraBase Spectrum ID |
DlQ51qTsggq |
| Name |
3-(Cyanomethylaminomethylene)-3,4-dihydro-2H-1-benzopyran-2,4-dione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
228.053492123 u |
| Formula |
C12H8N2O3 |
| InChI |
InChI=1S/C12H8N2O3/c1-14(7-13)6-9-11(15)8-4-2-3-5-10(8)17-12(9)16/h2-6H,1H3/b9-6- |
| InChIKey |
ZUSWFWDXSMABQR-TWGQIWQCSA-N |
| Molecular Weight |
228.207 g/mol |
| SMILES |
C1(\C(C(C=2C(O1)=CC=CC2)=O)=C/N(C#N)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.919679 |
