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Fumaric monoamide, N-(2-bromophenyl)-, isohexyl ester

View entire compound with spectra: 1 NMR

Fumaric monoamide, N-(2-bromophenyl)-, isohexyl ester
SpectraBase Compound ID 3D0nb2rBJPo
InChI InChI=1S/C16H20BrNO3/c1-12(2)6-5-11-21-16(20)10-9-15(19)18-14-8-4-3-7-13(14)17/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,18,19)/b10-9+
InChIKey XEMGQEUQEIFEBA-MDZDMXLPSA-N
Mol Weight 354.24 g/mol
Molecular Formula C16H20BrNO3
Exact Mass 353.062657 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GF3kK3rkfzv
Name Fumaric monoamide, N-(2-bromophenyl)-, isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 353.062656505 u
Formula C16H20BrNO3
InChI InChI=1S/C16H20BrNO3/c1-12(2)6-5-11-21-16(20)10-9-15(19)18-14-8-4-3-7-13(14)17/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,18,19)/b10-9+
InChIKey XEMGQEUQEIFEBA-MDZDMXLPSA-N
Molecular Weight 354.244 g/mol
SMILES C1=C(C(=CC=C1)Br)NC(\C=C\C(OCCCC(C)C)=O)=O