Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 02:38:03 UTC |
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Update Date | 2021-09-26 22:59:25 UTC |
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HMDB ID | HMDB0248890 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile |
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Description | 3-(4-tert-butylphenyl)sulfonyl-2-propenenitrile belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review very few articles have been published on 3-(4-tert-butylphenyl)sulfonyl-2-propenenitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-3-(4-tert-butylphenylsulfonyl)acrylonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3 |
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Synonyms | Value | Source |
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3-(4-Tert-butylphenyl)sulphonyl-2-propenenitrile | Generator | (e)-3-(4-Tert-butylphenylsulphonyl)acrylonitrile | Generator |
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Chemical Formula | C13H15NO2S |
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Average Molecular Weight | 249.33 |
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Monoisotopic Molecular Weight | 249.082349901 |
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IUPAC Name | 3-(4-tert-butylbenzenesulfonyl)prop-2-enenitrile |
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Traditional Name | 3-(4-tert-butylbenzenesulfonyl)prop-2-enenitrile |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N |
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InChI Identifier | InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3 |
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InChI Key | VHKZGNPOHPFPER-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonyl compounds |
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Direct Parent | Benzenesulfonyl compounds |
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Alternative Parents | |
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Substituents | - Benzenesulfonyl group
- Phenylpropane
- Sulfonyl
- Sulfone
- Nitrile
- Carbonitrile
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen 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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 159.579 | 30932474 | DeepCCS | [M-H]- | 157.221 | 30932474 | DeepCCS | [M-2H]- | 190.106 | 30932474 | DeepCCS | [M+Na]+ | 165.672 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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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)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ls-3910000000-fc3934cbe894af3c1fae | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile 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)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile 10V, Positive-QTOF | splash10-0udi-0190000000-bfe97724fe6316af4abb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile 20V, Positive-QTOF | splash10-0kv0-5930000000-1130b596ea6141de1a89 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile 40V, Positive-QTOF | splash10-0a4i-9600000000-94cef9cd88635f67346e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile 10V, Negative-QTOF | splash10-0002-0090000000-d2ee30780e3852da8b2f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile 20V, Negative-QTOF | splash10-0002-0190000000-6688c025fa1a3b60f36c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile 40V, Negative-QTOF | splash10-000i-9200000000-18c4d4845851a90e013d | 2021-10-12 | Wishart Lab | View Spectrum |
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