| SpectraBase Spectrum ID |
DDTuqec6U9L |
| Name |
Thiocyanic acid, (5,7,8,9-tetrahydro-5-oxo-6H-benzocyclohepten-6-ylidene)methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
229.056135151 u |
| Formula |
C13H11NOS |
| InChI |
InChI=1S/C13H11NOS/c14-9-16-8-11-6-3-5-10-4-1-2-7-12(10)13(11)15/h1-2,4,7-8H,3,5-6H2/b11-8+ |
| InChIKey |
XTVJFRARUZAQAO-DHZHZOJOSA-N |
| Molecular Weight |
229.297 g/mol |
| SMILES |
C1(\C(=C\SC#N)CCCC=2C1=CC=CC2)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.94679 |
