| SpectraBase Spectrum ID |
JX68WjMAtfY |
| Name |
3-Hydroxymandelic acid, o,o'-di(heptafluorobutyryl) ether |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
559.994082189 u |
| Formula |
C16H6F14O6 |
| InChI |
InChI=1S/C16H6F14O6/c17-11(18,13(21,22)15(25,26)27)9(33)35-6-3-1-2-5(4-6)7(8(31)32)36-10(34)12(19,20)14(23,24)16(28,29)30/h1-4,7H,(H,31,32) |
| InChIKey |
MXWOTUQZRMEXLM-UHFFFAOYSA-N |
| Molecular Weight |
560.196 g/mol |
| SMILES |
C(C(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C1=CC(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=CC=C1)(O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.929479 |
