| SpectraBase Spectrum ID |
AH5wNIjqsfk |
| Name |
2,3,4-tri-o-Acetyl-1-deoxy-1-isothiocyanato-beta-D-glucopyranuronamide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
360.062736649 u |
| Formula |
C13H16N2O8S |
| InChI |
InChI=1S/C13H16N2O8S/c1-5(16)20-8-9(21-6(2)17)11(22-7(3)18)13(15-4-24)23-10(8)12(14)19/h8-11,13H,1-3H3,(H2,14,19)/t8-,9+,10-,11+,13+/m0/s1 |
| InChIKey |
XUDQPLJGFWHUMC-VLLVSFFDSA-N |
| Molecular Weight |
360.337 g/mol |
| SMILES |
[C@@]1([C@](O[C@]([C@@]([C@@]1(OC(=O)C)[H])(OC(C)=O)[H])(N=C=S)[H])(C(=O)N)[H])(OC(C)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.899254 |
