| SpectraBase Compound ID | EkI9a60FBBQ |
|---|---|
| InChI | InChI=1S/C16H17BrO4/c1-3-5-13(4-2)20-15(18)10-11-16(19)21-14-8-6-12(17)7-9-14/h6-9,13H,4,10-11H2,1-2H3 |
| InChIKey | IMRSSGLAQWGJFY-UHFFFAOYSA-N |
| Mol Weight | 353.21 g/mol |
| Molecular Formula | C16H17BrO4 |
| Exact Mass | 352.031022 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HV5EeScaXOV |
|---|---|
| Name | Succinic acid, hex-4-yn-3-yl 4-bromophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 352.031022023 u |
| Formula | C16H17BrO4 |
| InChI | InChI=1S/C16H17BrO4/c1-3-5-13(4-2)20-15(18)10-11-16(19)21-14-8-6-12(17)7-9-14/h6-9,13H,4,10-11H2,1-2H3 |
| InChIKey | IMRSSGLAQWGJFY-UHFFFAOYSA-N |
| Molecular Weight | 353.212 g/mol |
| SMILES | C(CC(OC(CC)C#CC)=O)C(OC=1C=CC(=CC1)Br)=O |