| SpectraBase Spectrum ID |
JrIyjVN8tgo |
| Name |
(S)-3-Hydroxy-5-oxohexanoic acid - (S)-[2'-(acetylamino)ethyl] thioester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
247.087829201 u |
| Formula |
C10H17NO4S |
| InChI |
InChI=1S/C10H17NO4S/c1-7(12)5-9(14)6-10(15)16-4-3-11-8(2)13/h9,14H,3-6H2,1-2H3,(H,11,13)/t9-/m0/s1 |
| InChIKey |
YSBZUHYQPIXQPH-VIFPVBQESA-N |
| Molecular Weight |
247.309 g/mol |
| SMILES |
C(NCCSC(C[C@@](O)(CC(C)=O)[H])=O)(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.873457 |
![(S)-3-Hydroxy-5-oxohexanoic acid - (S)-[2'-(acetylamino)ethyl] thioester](/api/spectrum/JrIyjVN8tgo/structure.png?h=300&w=458 "(S)-3-Hydroxy-5-oxohexanoic acid - (S)-[2'-(acetylamino)ethyl] thioester")
