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 23:02:50 UTC |
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Update Date | 2023-02-21 17:26:04 UTC |
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HMDB ID | HMDB0037787 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole |
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Description | xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom. xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole has been detected, but not quantified in, fishes. This could make XI-4,5-dihydro-2,4(5)-dimethyl-1H-imidazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole. |
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Structure | InChI=1S/C5H10N2/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3,(H,6,7) |
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Synonyms | Not Available |
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Chemical Formula | C5H10N2 |
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Average Molecular Weight | 98.1463 |
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Monoisotopic Molecular Weight | 98.08439833 |
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IUPAC Name | 2,5-dimethyl-4,5-dihydro-1H-imidazole |
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Traditional Name | 2,4-dimethyl-4,5-dihydro-3H-imidazole |
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CAS Registry Number | Not Available |
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SMILES | CC1CN=C(C)N1 |
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InChI Identifier | InChI=1S/C5H10N2/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3,(H,6,7) |
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InChI Key | DIHAURBCYGTGCV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidolactams |
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Sub Class | Not Available |
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Direct Parent | Imidolactams |
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Alternative Parents | |
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Substituents | - Imidolactam
- 2-imidazoline
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Carboxylic acid amidine
- Amidine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | 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 SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole | CC1CN=C(C)N1 | 1464.5 | Standard polar | 33892256 | xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole | CC1CN=C(C)N1 | 928.8 | Standard non polar | 33892256 | xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole | CC1CN=C(C)N1 | 973.4 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole,1TMS,isomer #1 | CC1=NCC(C)N1[Si](C)(C)C | 1202.2 | Semi standard non polar | 33892256 | xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole,1TMS,isomer #1 | CC1=NCC(C)N1[Si](C)(C)C | 1116.9 | Standard non polar | 33892256 | xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole,1TBDMS,isomer #1 | CC1=NCC(C)N1[Si](C)(C)C(C)(C)C | 1429.3 | Semi standard non polar | 33892256 | xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole,1TBDMS,isomer #1 | CC1=NCC(C)N1[Si](C)(C)C(C)(C)C | 1339.4 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole EI-B (Non-derivatized) | splash10-067m-9000000000-85f00966cfcc80571526 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole EI-B (Non-derivatized) | splash10-067m-9000000000-85f00966cfcc80571526 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-053v-9000000000-0ee9d6d8dd3a2e9e07b9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 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 - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10V, Positive-QTOF | splash10-0002-9000000000-f971e0af93617bf15791 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 20V, Positive-QTOF | splash10-0002-9000000000-f7c5d3d3bf59491e269d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 40V, Positive-QTOF | splash10-0006-9000000000-accb553176d7dd75f1bd | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10V, Negative-QTOF | splash10-0002-9000000000-090e53f7c10d3159e7c0 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 20V, Negative-QTOF | splash10-0002-9000000000-1269dfbab40b18f537a3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 40V, Negative-QTOF | splash10-0f6x-9000000000-4cd7acb4f50897bd1f8f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10V, Positive-QTOF | splash10-0002-9000000000-9c9f42a8e118016276b1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 20V, Positive-QTOF | splash10-0ab9-9000000000-c8c8bb60ef0bad3aecfe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 40V, Positive-QTOF | splash10-052f-9000000000-64e148aaa11e6d5fd048 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10V, Negative-QTOF | splash10-0002-9000000000-b6219e1400aaad316063 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 20V, Negative-QTOF | splash10-0002-9000000000-1e69e80aca22fa40143b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 40V, Negative-QTOF | splash10-052f-9000000000-fb4e72a5d7b0d46b4c26 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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