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(Z)-Dimethyl 2-{4-[5-bromo-1-(pyridin-2-yl)-1H-indol-2-yl]but-2-en-1-yl}malonate
SpectraBase Compound ID AS277fJwiaa
InChI InChI=1S/C22H21BrN2O4/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 WNDVXFDRVMKIMQ-ARJAWSKDSA-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 CDBk8GWzGJ3
Name (Z)-Dimethyl 2-{4-[5-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)8-4-3-7-17-14-15-13-16(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 WNDVXFDRVMKIMQ-ARJAWSKDSA-N
Instrument Name Finnigan MAT 95
Ionization Type EI
Literature Reference DOI 10.1002/anie.201601778
Molecular Weight 457.324 g/mol
Reported Formula C22H21BrN2O4
SMILES C1(=CC2=C(C=C1)N(C(=C2)C\C=C/CC(C(=O)OC)C(OC)=O)C1=NC=CC=C1)Br
SPLASH splash10-002b-0094300000-fbd59c289e47f4b37ec0
Source of Spectrum ACI-55-SM9-(Z)-3da (DOI: 10.1002/anie.201601778)
Wiley ID 1900942