Metabolite 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
- Name
- 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 7S395EDO61
- CAS number
- Not Available
- Weight
- Average: 207.2291
Monoisotopic: 207.100776675 - Chemical Formula
- C10H13N3O2
- InChI Key
- FLAQQSHRLBFIEZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
- IUPAC Name
- 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
- SMILES
- CN(CCCC(=O)C1=CC=CN=C1)N=O
- Reactions
- Nicotine 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ab9-9800000000-57c49f29c9d7332bea22 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4j-0900000000-30879388700c8cf1c03c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1390000000-a52243734f78077c930c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-5d8c6f68aa01d9154b47 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-35fe06fd8e9c3cbec15d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056u-9300000000-cd283c31c6ef11fbce7a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-5900000000-30635ff7db048d9be0eb 1H NMR Spectrum 1D NMR Not Applicable [1H,13C] 2D NMR Spectrum 2D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.5318939 predictedDarkChem Lite v0.1.0 [M-H]- 156.4527939 predictedDarkChem Lite v0.1.0 [M-H]- 156.8315939 predictedDarkChem Lite v0.1.0 [M-H]- 139.29884 predictedDeepCCS 1.0 (2019) [M+H]+ 158.2245939 predictedDarkChem Lite v0.1.0 [M+H]+ 157.0624939 predictedDarkChem Lite v0.1.0 [M+H]+ 157.6967939 predictedDarkChem Lite v0.1.0 [M+H]+ 142.00864 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.3626939 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.8881939 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.8513939 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.94557 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0011603
- KEGG Compound
- C16453
- ChemSpider
- 43038
- ChEBI
- 32692
- ChEMBL
- CHEMBL2311069
- ZINC
- ZINC000005239470
- PDBe Ligand
- 0QA
- Predicted Properties
Property Value Source Water Solubility 1.09 mg/mL ALOGPS logP 0.33 ALOGPS logP 0.58 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 16.15 Chemaxon pKa (Strongest Basic) 4.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 62.63 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 57.25 m3·mol-1 Chemaxon Polarizability 21.12 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon