| SpectraBase Spectrum ID |
GDnkc5Yqv9j |
| Name |
3-Hydroxymandelic acid, o,o'-bis(pentafluoropropionyl)-, 1,1,1-trifluoro-2-propyl ester (stereoisomer 1) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
556.019154123 u |
| Formula |
C17H9F13O6 |
| InChI |
InChI=1S/C17H9F13O6/c1-6(15(22,23)24)34-10(31)9(36-12(33)14(20,21)17(28,29)30)7-3-2-4-8(5-7)35-11(32)13(18,19)16(25,26)27/h2-6,9H,1H3 |
| InChIKey |
FKMSGPPNJHGMKH-UHFFFAOYSA-N |
| Molecular Weight |
556.232 g/mol |
| SMILES |
C(C(OC(C(C(F)(F)F)(F)F)=O)C1=CC(OC(C(C(F)(F)F)(F)F)=O)=CC=C1)(OC(C(F)(F)F)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.924159 |
