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Dimethyl (E)-2-{4-[5-fluoro-1-(pyridin-2-yl)-1H-indol-2-yl]but-2-en-1-yl}malonate
SpectraBase Compound ID 98L7idnEdQe
InChI InChI=1S/C22H21FN2O4/c1-28-21(26)18(22(27)29-2)8-4-3-7-17-14-15-13-16(23)10-11-19(15)25(17)20-9-5-6-12-24-20/h3-6,9-14,18H,7-8H2,1-2H3/b4-3+
InChIKey GULFQYMWBYFWMO-ONEGZZNKSA-N
Mol Weight 396.42 g/mol
Molecular Formula C22H21FN2O4
Exact Mass 396.148535 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HZVuyj5U7b5
Name Dimethyl (E)-2-{4-[5-fluoro-1-(pyridin-2-yl)-1H-indol-2-yl]but-2-en-1-yl}malonate
Appearance Yellow oil
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Exact Mass 396.148535323 u
Formula C22H21FN2O4
InChI InChI=1S/C22H21FN2O4/c1-28-21(26)18(22(27)29-2)8-4-3-7-17-14-15-13-16(23)10-11-19(15)25(17)20-9-5-6-12-24-20/h3-6,9-14,18H,7-8H2,1-2H3/b4-3+
InChIKey GULFQYMWBYFWMO-ONEGZZNKSA-N
Instrument Name Finnigan MAT 95
Ionization Type EI
Literature Reference DOI 10.1002/chem.201701191
Molecular Weight 396.418 g/mol
Quality 166
Reported Formula C22H21FN2O4
SMILES COC(C(C(=O)OC)C\C=C\CC=1N(C2=C(C1)C=C(C=C2)F)C1=NC=CC=C1)=O
SPLASH splash10-0gi9-0090000000-bc73e841c5cb90829b32
Sample Comments E/Z = 8:1
Source of Spectrum QE-23-SM8-(E)-3da (DOI: 10.1002/chem.201701191)
Wiley ID 1905450