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 17:41:35 UTC |
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Update Date | 2023-02-21 17:20:02 UTC |
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HMDB ID | HMDB0031200 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid |
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Description | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid, also known as 2-acrylamido-2-methylpropanesulfonate or N-(2-methyl-1-sulfopropan-2-yl)prop-2-enimidate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid. |
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Structure | CC(C)(CS(O)(=O)=O)NC(=O)C=C InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) |
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Synonyms | Value | Source |
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2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonate | Generator | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonate | Generator | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonic acid | Generator | 2-(Acryloylamino)-2-methylpropane-1-sulfonic acid | HMDB | 2-Acrylamido-2-methyl-1-propanesulfonic acid | HMDB | 2-Acrylamido-2-methyl-1-propanesulfonic acid, 8ci | HMDB | 2-Acrylamido-2-methylpropanesulfonate | HMDB | 2-Acrylamido-2-methylpropanesulfonic acid | HMDB | 2-Acrylamido-2-methylpropanesulfonic acid (amps) | HMDB | 2-Acrylamido-2-methylpropanesulphonic acid | HMDB | 5165-97-9 (mono-Hydrochloride salt) | HMDB | Poly(2-acrylamido-2-methyl-1-propanesulfonic acid) | HMDB | Polyacrylamidomethylpropane sulfonic acid | HMDB | N-(2-Methyl-1-sulfopropan-2-yl)prop-2-enimidate | HMDB | N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidate | HMDB | N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidic acid | HMDB | 2-Acrylamido-2-methylpropanesulfonate, monosodium salt | HMDB | 2-AMPS | HMDB | 2-Acrylamido-2-methylpropanesulfonate, potassium salt | HMDB | 2-Acrylamide 2-methylpropanesulfonate | HMDB | AMPS sulfonate CPD | HMDB |
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Chemical Formula | C7H13NO4S |
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Average Molecular Weight | 207.247 |
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Monoisotopic Molecular Weight | 207.056528599 |
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IUPAC Name | 2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid |
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Traditional Name | 2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid |
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CAS Registry Number | 15214-89-8 |
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SMILES | CC(C)(CS(O)(=O)=O)NC(=O)C=C |
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InChI Identifier | InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) |
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InChI Key | XHZPRMZZQOIPDS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfonic acids and derivatives |
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Sub Class | Organosulfonic acids and derivatives |
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Direct Parent | Organosulfonic acids |
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Alternative Parents | |
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Substituents | - Acrylic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- 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 | 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 | 185.5 - 186 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1000000 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #1 | C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C | 1738.6 | Semi standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #1 | C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C | 1691.3 | Standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #2 | C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C | 1738.9 | Semi standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #2 | C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C | 1753.9 | Standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TMS,isomer #1 | C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C | 1782.3 | Semi standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TMS,isomer #1 | C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C | 1906.5 | Standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #1 | C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C | 1981.8 | Semi standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #1 | C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C | 1982.8 | Standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #2 | C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C(C)(C)C | 2001.3 | Semi standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #2 | C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C(C)(C)C | 2043.1 | Standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TBDMS,isomer #1 | C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2267.1 | Semi standard non polar | 33892256 | 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TBDMS,isomer #1 | C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2467.5 | 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-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fr-9500000000-4bc5bdad21df52d7f870 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 45V, Negative-QTOF | splash10-000i-4930000000-9fa05ce1e9994591216b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 60V, Negative-QTOF | splash10-004r-9500000000-5504178964285feb1e54 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 30V, Negative-QTOF | splash10-0a4i-0390000000-30305fe15f44b20198ce | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 15V, Negative-QTOF | splash10-0a4i-0190000000-25659621e989b8be213c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 75V, Negative-QTOF | splash10-004i-9100000000-9737965e88252fcf2c3b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 90V, Negative-QTOF | splash10-004i-9000000000-864bb0e59fc058ac06a8 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 60V, Positive-QTOF | splash10-004r-9500000000-5dd516fff9f9d570c173 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Negative-QTOF | splash10-0a4i-2390000000-35c50151ffa320891cc3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Negative-QTOF | splash10-053r-9720000000-abaaf2fbcd311afde607 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Negative-QTOF | splash10-0f89-9800000000-2971cd82f3e26e6ff16b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Negative-QTOF | splash10-0zfr-0980000000-88c446e2fb1f8e7a7976 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Negative-QTOF | splash10-00ec-9100000000-36c387815bccd0c95fe0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Negative-QTOF | splash10-000x-9200000000-ad2f7facab9493708c7d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Positive-QTOF | splash10-0a4i-1970000000-13929274d35ea726e32b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Positive-QTOF | splash10-004i-3900000000-b3495b5d87f3878209db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Positive-QTOF | splash10-08fr-9700000000-a101cdf29ceca6594bca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Positive-QTOF | splash10-0bt9-2940000000-518629f91ec3740f9bb7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Positive-QTOF | splash10-0kmi-9200000000-128c93359ea225a219ff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Positive-QTOF | splash10-0k96-9000000000-71e673b0b3956ea3f1a9 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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