| SpectraBase Compound ID | HyRMuLaaGEw |
|---|---|
| InChI | InChI=1S/C27H28N4O5S/c1-2-16-36-24-14-8-20(9-15-24)17-28-30-27(33)25(19-37-18-21-6-4-3-5-7-21)29-26(32)22-10-12-23(13-11-22)31(34)35/h3-15,17,25H,2,16,18-19H2,1H3,(H,29,32)(H,30,33)/b28-17+ |
| InChIKey | UUJSYCXEEFWHFV-OGLMXYFKSA-N |
| Mol Weight | 520.6 g/mol |
| Molecular Formula | C27H28N4O5S |
| Exact Mass | 520.178041 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Fbrp9nZ2spL |
|---|---|
| Name | S-Benzyl-N2-(4-nitrobenzoyl)cysteine N'-(4-propoxybenzylidene)hydrazide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 520.178041187 u |
| Formula | C27H28N4O5S |
| InChI | InChI=1S/C27H28N4O5S/c1-2-16-36-24-14-8-20(9-15-24)17-28-30-27(33)25(19-37-18-21-6-4-3-5-7-21)29-26(32)22-10-12-23(13-11-22)31(34)35/h3-15,17,25H,2,16,18-19H2,1H3,(H,29,32)(H,30,33)/b28-17+ |
| InChIKey | UUJSYCXEEFWHFV-OGLMXYFKSA-N |
| Molecular Weight | 520.604 g/mol |
| SMILES | C1=CC=C(C=C1)CSCC(C(N\N=C\C=1C=CC(OCCC)=CC1)=O)NC(C1=CC=C(N(=O)=O)C=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.833977 |