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 19:30:07 UTC |
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Update Date | 2022-03-07 02:54:10 UTC |
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HMDB ID | HMDB0034616 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,2-Dibromo-2-cyanoacetamide |
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Description | 2,2-Dibromo-2-cyanoacetamide belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. Based on a literature review a small amount of articles have been published on 2,2-Dibromo-2-cyanoacetamide. |
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Structure | InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8) |
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Synonyms | Value | Source |
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2, 2-dibromo-2-Carbamoylacetonitrile | HMDB | 2,2-dibromo-2-Carbamoylacetonitrile | HMDB | 2,2-dibromo-2-cyano-Acetamide | HMDB | 2,2-dibromo-2-Cyanoacetamide, 9ci | HMDB | 2,2-dibromo-3-Nitrilopropionamide | HMDB, MeSH | 2-cyano-2,2-dibromo-Acetamide | HMDB | Dbnpa | HMDB | dibromocyano Acetic acid amide | HMDB | Dibromocyanoacetamide | HMDB | XD-7287l Antimicrobial | HMDB | 2,2-Dibromo-2-cyanoethanimidate | Generator |
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Chemical Formula | C3H2Br2N2O |
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Average Molecular Weight | 241.869 |
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Monoisotopic Molecular Weight | 239.85338799 |
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IUPAC Name | 2,2-dibromo-2-cyanoacetamide |
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Traditional Name | 2,2-dibromo-2-cyanoacetamide |
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CAS Registry Number | 10222-01-2 |
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SMILES | NC(=O)C(Br)(Br)C#N |
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InChI Identifier | InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8) |
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InChI Key | UUIVKBHZENILKB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Primary carboxylic acid amides |
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Alternative Parents | |
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Substituents | - Primary carboxylic acid amide
- Carbonitrile
- Nitrile
- Alkyl bromide
- Organic oxide
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Alkyl halide
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,2-Dibromo-2-cyanoacetamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C(Br)(Br)C#N | 1546.5 | Semi standard non polar | 33892256 | 2,2-Dibromo-2-cyanoacetamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C(Br)(Br)C#N | 1342.8 | Standard non polar | 33892256 | 2,2-Dibromo-2-cyanoacetamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C(Br)(Br)C#N)[Si](C)(C)C | 1646.3 | Semi standard non polar | 33892256 | 2,2-Dibromo-2-cyanoacetamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C(Br)(Br)C#N)[Si](C)(C)C | 1512.2 | Standard non polar | 33892256 | 2,2-Dibromo-2-cyanoacetamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C(Br)(Br)C#N | 1766.1 | Semi standard non polar | 33892256 | 2,2-Dibromo-2-cyanoacetamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C(Br)(Br)C#N | 1593.6 | Standard non polar | 33892256 | 2,2-Dibromo-2-cyanoacetamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C(Br)(Br)C#N)[Si](C)(C)C(C)(C)C | 2131.1 | Semi standard non polar | 33892256 | 2,2-Dibromo-2-cyanoacetamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C(Br)(Br)C#N)[Si](C)(C)C(C)(C)C | 1945.5 | Standard non polar | 33892256 |
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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 - 2,2-Dibromo-2-cyanoacetamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0007-9730000000-3e9b962794008e79ac66 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2-Dibromo-2-cyanoacetamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 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 - 2,2-Dibromo-2-cyanoacetamide 10V, Positive-QTOF | splash10-0006-0090000000-f148161fd0888fa156c2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 20V, Positive-QTOF | splash10-0006-0190000000-8934a94985cf8264c79a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 40V, Positive-QTOF | splash10-006t-1980000000-f6e67546e4eb31e298a4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 10V, Negative-QTOF | splash10-000i-1090000000-9d5ec19ff67f0a4910d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 20V, Negative-QTOF | splash10-0006-9310000000-e9f71c841a85dd047d74 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 40V, Negative-QTOF | splash10-0006-9100000000-3e3bf475773aabd46e50 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 10V, Positive-QTOF | splash10-0006-0090000000-873360195b7d9e74563f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 20V, Positive-QTOF | splash10-0006-0090000000-52bc951032548146a869 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 40V, Positive-QTOF | splash10-0002-0910000000-54041c3de35ab2492f63 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 10V, Negative-QTOF | splash10-000i-0090000000-4caae72a4f1fdf2c34bf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 20V, Negative-QTOF | splash10-000l-5090000000-586b117b4a557e03f2d7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2-Dibromo-2-cyanoacetamide 40V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-09-24 | Wishart Lab | View Spectrum |
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