| SpectraBase Spectrum ID |
DHQfXay3p5L |
| Name |
2H-Pyrrole-2-carbothioic acid, 4-cyano-3,4-dihydro-2-methyl-5-phenyl-, S-(2-cyanoethyl) ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
297.093583288 u |
| Formula |
C16H15N3OS |
| InChI |
InChI=1S/C16H15N3OS/c1-16(15(20)21-9-5-8-17)10-13(11-18)14(19-16)12-6-3-2-4-7-12/h2-4,6-7,13H,5,9-10H2,1H3 |
| InChIKey |
VJJZKHCSVMAFEK-UHFFFAOYSA-N |
| Molecular Weight |
297.376 g/mol |
| SMILES |
C1(N=C(C(C1)C#N)C1=CC=CC=C1)(C(=O)SCCC#N)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.936692 |
