| SpectraBase Spectrum ID |
JIa5Ua90RMm |
| Name |
BAY 59-3074 |
| CAS Registry Number |
406205-74-1 |
| Classification |
Cannabimimetic (CB1, CB2) |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
453.046948051 u |
| Formula |
C18H13F6NO4S |
| InChI |
InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2 |
| InChIKey |
LWUSZIVDPJPVBW-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
453.355 g/mol |
| Nominal Mass |
453 u |
| Quality |
981 |
| Retention Index |
3217 |
| SMILES |
C1(=C(C(OC=2C=C(OS(CCCC(F)(F)F)(=O)=O)C=CC2)=CC=C1)C#N)C(F)(F)F |
| SPLASH |
splash10-0fb9-4190300000-b5aafdd0571e82ca7e7e |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl-4,4,4-trifluoro-1-butanesulfonic acid ester |
| Technique |
GC/MS |
| Wiley ID |
DD2024_012171 |
