| SpectraBase Compound ID | XHALCI7oIT |
|---|---|
| InChI | InChI=1S/C8H12N2S2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2 |
| InChIKey | VZZPYUKWXDLMGI-UHFFFAOYSA-N |
| Mol Weight | 200.32 g/mol |
| Molecular Formula | C8H12N2S2 |
| Exact Mass | 200.044191 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | HC543fShA5 |
|---|---|
| Name | Isothiocyanic acid, hexamethylene ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 200.044190742 u |
| Formula | C8H12N2S2 |
| InChI | InChI=1S/C8H12N2S2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2 |
| InChIKey | VZZPYUKWXDLMGI-UHFFFAOYSA-N |
| Molecular Weight | 200.318 g/mol |
| SMILES | C(N=C=S)CCCCCN=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.882959 |