![1-Propene, 3-[(4-nitrobutyl)thio]-](/api/spectrum/3Xy2JJsiUIM/structure.png?h=300&w=458 "1-Propene, 3-[(4-nitrobutyl)thio]-")
| SpectraBase Compound ID | 9Mfq9jfWBmK |
|---|---|
| InChI | InChI=1S/C7H13NO2S/c1-2-6-11-7-4-3-5-8(9)10/h2H,1,3-7H2 |
| InChIKey | PPXVOBNBHJITRL-UHFFFAOYSA-N |
| Mol Weight | 175.25 g/mol |
| Molecular Formula | C7H13NO2S |
| Exact Mass | 175.0667 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3Xy2JJsiUIM |
|---|---|
| Name | 1-Propene, 3-[(4-nitrobutyl)thio]- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 175.066699835 u |
| Formula | C7H13NO2S |
| InChI | InChI=1S/C7H13NO2S/c1-2-6-11-7-4-3-5-8(9)10/h2H,1,3-7H2 |
| InChIKey | PPXVOBNBHJITRL-UHFFFAOYSA-N |
| Molecular Weight | 175.246 g/mol |
| SMILES | C(N(=O)=O)CCCSCC=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.871028 |