| SpectraBase Spectrum ID |
Bj6QNWEnaR8 |
| Name |
Dimethyl trans-4-cyanothiochroman-trans-2,3-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
291.056529073 u |
| Formula |
C14H13NO4S |
| InChI |
InChI=1S/C14H13NO4S/c1-18-13(16)11-9(7-15)8-5-3-4-6-10(8)20-12(11)14(17)19-2/h3-6,9,11-12H,1-2H3/t9-,11-,12-/m1/s1 |
| InChIKey |
OSQHVUOZPRQTCS-YUSALJHKSA-N |
| SMILES |
[C@]1([C@@](SC2=C([C@]1(C#N)[H])C=CC=C2)(C(=O)OC)[H])(C(=O)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.918825 |
