| SpectraBase Spectrum ID |
7hGSGj8FlQo |
| Name |
4'-Bromophenyl-1-thio-.beta.-D-glucoside, tetraacetate(ester) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
518.024616486 u |
| Formula |
C20H23BrO9S |
| InChI |
InChI=1S/C20H23BrO9S/c1-10(22)26-9-16-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(30-16)31-15-7-5-14(21)6-8-15/h5-8,16-20H,9H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1 |
| InChIKey |
MCXJTWCCYQYMSN-OBKDMQGPSA-N |
| Molecular Weight |
519.359 g/mol |
| SMILES |
[C@@]1([C@](O[C@]([C@@]([C@]1(OC(C)=O)[H])(OC(C)=O)[H])(SC1=CC=C(C=C1)Br)[H])(COC(=O)C)[H])(OC(C)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.969717 |
