SpectraBase Spectrum ID |
AOF5ln2lNN9 |
Name |
Trans-m-(3-(p-(methylthio)phenyl)acryloyl)benzonitrile |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
279.071785216 u |
Formula |
C17H13NOS |
InChI |
InChI=1S/C17H13NOS/c1-20-16-8-5-13(6-9-16)7-10-17(19)15-4-2-3-14(11-15)12-18/h2-11H,1H3/b10-7+ |
InChIKey |
HYJQPERGDPOAKH-JXMROGBWSA-N |
Molecular Weight |
279.357 g/mol |
SMILES |
C1=C(C(\C=C\C2=CC=C(C=C2)SC)=O)C=C(C=C1)C#N |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.89756 |