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Cafedrine-A (-H2O) PFP
SpectraBase Compound ID 2Gm13LrnXKp
InChI InChI=1S/C21H20F5N5O3/c1-13(11-14-7-5-4-6-8-14)31(18(33)20(22,23)21(24,25)26)10-9-30-12-27-16-15(30)17(32)29(3)19(34)28(16)2/h4-8,11-12H,9-10H2,1-3H3/b13-11+
InChIKey SHPOPPYDRUSMIH-ACCUITESSA-N
Mol Weight 485.42 g/mol
Molecular Formula C21H20F5N5O3
Exact Mass 485.14863 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GVh4u5b4POy
Name Cafedrine-A (-H2O) PFP
Classification Pharmaceutical drug artifact
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 485.148630336 u
Formula C21H20F5N5O3
InChI InChI=1S/C21H20F5N5O3/c1-13(11-14-7-5-4-6-8-14)31(18(33)20(22,23)21(24,25)26)10-9-30-12-27-16-15(30)17(32)29(3)19(34)28(16)2/h4-8,11-12H,9-10H2,1-3H3/b13-11+
InChIKey SHPOPPYDRUSMIH-ACCUITESSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 485.415 g/mol
Nominal Mass 485 u
Quality 845
Retention Index 3844
SMILES C12=C(N(C(N(C2=O)C)=O)C)N=CN1CCN(C(C(C(F)(F)F)(F)F)=O)\C(=C\C=1C=CC=CC1)C
SPLASH splash10-0ap1-0921200000-2604732136619f3515b5
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms N-(2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl)-2,2,3,3,3-pentafluoro-N-\r(1-phenylprop-1-en-2-yl)propanamide
Technique GC/MS
Wiley ID DD2024_000412