| SpectraBase Spectrum ID |
D0VvtFyiadc |
| Name |
Carbonic acid, isobutyl 4-cyanophenyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
219.089543280 u |
| Formula |
C12H13NO3 |
| InChI |
InChI=1S/C12H13NO3/c1-9(2)8-15-12(14)16-11-5-3-10(7-13)4-6-11/h3-6,9H,8H2,1-2H3 |
| InChIKey |
XBVVGRKZEILKCZ-UHFFFAOYSA-N |
| Molecular Weight |
219.240 g/mol |
| SMILES |
CC(COC(=O)OC1=CC=C(C#N)C=C1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.945826 |
