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Dimethyl (E)-2-{4-[6-bromo-1-(pyridin-2-yl)-1H-indol-2-yl]but-2-en-1-yl} malonate
SpectraBase Compound ID Ctn7TO1FbX1
InChI InChI=1S/C22H21BrN2O4/c1-28-21(26)18(22(27)29-2)8-4-3-7-17-13-15-10-11-16(23)14-19(15)25(17)20-9-5-6-12-24-20/h3-6,9-14,18H,7-8H2,1-2H3/b4-3+
InChIKey KQGAIRHGDUMEMD-ONEGZZNKSA-N
Mol Weight 457.32 g/mol
Molecular Formula C22H21BrN2O4
Exact Mass 456.06847 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5vcD1cz587C
Name Dimethyl (E)-2-{4-[6-bromo-1-(pyridin-2-yl)-1H-indol-2-yl]but-2-en-1-yl} malonate
Appearance Yellow oil
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Exact Mass 456.068470160 u
Formula C22H21BrN2O4
InChI InChI=1S/C22H21BrN2O4/c1-28-21(26)18(22(27)29-2)8-4-3-7-17-13-15-10-11-16(23)14-19(15)25(17)20-9-5-6-12-24-20/h3-6,9-14,18H,7-8H2,1-2H3/b4-3+
InChIKey KQGAIRHGDUMEMD-ONEGZZNKSA-N
Instrument Name Finnigan MAT 95
Ionization Type EI
Literature Reference DOI 10.1002/chem.201701191
Molecular Weight 457.324 g/mol
Quality 144
Reported Formula C22H21(79)BrN2O4
SMILES COC(C(C(=O)OC)C\C=C\CC=1N(C2=C(C1)C=CC(=C2)Br)C1=NC=CC=C1)=O
SPLASH splash10-002b-0092100000-8066f88e7917125233c1
Sample Comments E/Z = 7:1
Source of Spectrum QE-23-SM13-(E)-3ja (DOI: 10.1002/chem.201701191)
Wiley ID 1905456