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Fumaric acid, monoamide, N-(2-bromophenyl)-, pentafluorobenzyl ester

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Fumaric acid, monoamide, N-(2-bromophenyl)-, pentafluorobenzyl ester
SpectraBase Compound ID 9TTKudz5rmc
InChI InChI=1S/C17H9BrF5NO3/c18-9-3-1-2-4-10(9)24-11(25)5-6-12(26)27-7-8-13(19)15(21)17(23)16(22)14(8)20/h1-6H,7H2,(H,24,25)/b6-5+
InChIKey MQVQSVSRYMMRCP-AATRIKPKSA-N
Mol Weight 450.16 g/mol
Molecular Formula C17H9BrF5NO3
Exact Mass 448.968597 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9Jo0sD1ta0C
Name Fumaric acid, monoamide, N-(2-bromophenyl)-, pentafluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 448.968596966 u
Formula C17H9BrF5NO3
InChI InChI=1S/C17H9BrF5NO3/c18-9-3-1-2-4-10(9)24-11(25)5-6-12(26)27-7-8-13(19)15(21)17(23)16(22)14(8)20/h1-6H,7H2,(H,24,25)/b6-5+
InChIKey MQVQSVSRYMMRCP-AATRIKPKSA-N
Molecular Weight 450.159 g/mol
SMILES C1(=C(C(=C(C(=C1F)F)F)F)COC(=O)\C=C\C(NC1=C(C=CC=C1)Br)=O)F