SpectraBase Compound ID | vevRRv4N5t |
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InChI | InChI=1S/C21H31BrO4/c1-4-7-8-9-10-14-25-19(23)21(5-2,6-3)20(24)26-16-17-12-11-13-18(22)15-17/h11-13,15H,4-10,14,16H2,1-3H3 |
InChIKey | AVAVCNXZQSJTTN-UHFFFAOYSA-N |
Mol Weight | 427.38 g/mol |
Molecular Formula | C21H31BrO4 |
Exact Mass | 426.140572 g/mol |
SpectraBase Spectrum ID | GafzHXAhdQ1 |
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Name | Diethylmalonic acid, 3-bromobenzyl heptyl ester |
Comments | Computed using HOSE algorithm |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 426.140572474 u |
Formula | C21H31BrO4 |
InChI | InChI=1S/C21H31BrO4/c1-4-7-8-9-10-14-25-19(23)21(5-2,6-3)20(24)26-16-17-12-11-13-18(22)15-17/h11-13,15H,4-10,14,16H2,1-3H3 |
InChIKey | AVAVCNXZQSJTTN-UHFFFAOYSA-N |
Molecular Weight | 427.379 g/mol |
SMILES | CCC(C(OCCCCCCC)=O)(C(OCC1=CC(=CC=C1)Br)=O)CC |