Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:35:23 UTC |
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Update Date | 2022-03-07 02:52:27 UTC |
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HMDB ID | HMDB0030194 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E,E)-N-4-Methoxystyrylcinnamide |
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Description | (E,E)-N-4-Methoxystyrylcinnamide belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on (E,E)-N-4-Methoxystyrylcinnamide. |
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Structure | COC1=CC=C(\C=C/N=C(\O)/C=C\C2=CC=CC=C2)C=C1 InChI=1S/C18H17NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-14H,1H3,(H,19,20)/b12-9-,14-13- |
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Synonyms | Value | Source |
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(2Z)-N-[(Z)-2-(4-Methoxyphenyl)ethenyl]-3-phenylprop-2-enimidate | HMDB |
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Chemical Formula | C18H17NO2 |
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Average Molecular Weight | 279.3331 |
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Monoisotopic Molecular Weight | 279.125928793 |
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IUPAC Name | (Z,2Z)-N-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-phenylpropa-2-enimidic acid |
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Traditional Name | (Z,2Z)-N-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-phenylpropa-2-enimidic acid |
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CAS Registry Number | 87596-53-0 |
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SMILES | COC1=CC=C(\C=C/N=C(\O)/C=C\C2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C18H17NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-14H,1H3,(H,19,20)/b12-9-,14-13- |
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InChI Key | ZNOWFEIVNQBQRT-PVFXFQJZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Anisole
- Styrene
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Carboximidic acid
- Carboximidic acid derivative
- Ether
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 191 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-0930000000-6b6b26b70974768d7da5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide GC-MS (1 TMS) - 70eV, Positive | splash10-000i-5968000000-9ec6a7447656c371bcdf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 10V, Positive-QTOF | splash10-000t-0940000000-e8a61679221fa81e9495 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 20V, Positive-QTOF | splash10-0002-0900000000-56d2ddc625209a40e16d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 40V, Positive-QTOF | splash10-0uea-2900000000-38831e0a7a48f3e6db7e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 10V, Negative-QTOF | splash10-004i-0390000000-e3b30ef0d2e4b19d4af8 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 20V, Negative-QTOF | splash10-00ba-0940000000-c6ed53dcf0b598747ec6 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 40V, Negative-QTOF | splash10-000x-5900000000-84f21f5cf2ffb2cf4609 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 10V, Negative-QTOF | splash10-004j-0590000000-90e8487fa6a125f839d8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 20V, Negative-QTOF | splash10-0ufs-1910000000-918d33db2c0b52d6139f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 40V, Negative-QTOF | splash10-0ugi-3930000000-4469e5191a23f3f921a7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 10V, Positive-QTOF | splash10-001i-0390000000-377498f1b0c779b0ac83 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 20V, Positive-QTOF | splash10-001i-0930000000-25deacebb048ef20418d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,E)-N-4-Methoxystyrylcinnamide 40V, Positive-QTOF | splash10-0ue9-1910000000-b85be1493c719d9cd95e | 2021-09-22 | Wishart Lab | View Spectrum |
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