Metabolite Nicotine-1'-N-oxide
- Name
- Nicotine-1'-N-oxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 178.231
Monoisotopic: 178.11061308 - Chemical Formula
- C10H14N2O
- InChI Key
- RWFBQHICRCUQJJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
- IUPAC Name
- 1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
- SMILES
- C[N+]1([O-])CCCC1C1=CN=CC=C1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f96-8900000000-b2b7dd335c3a05aa57bb - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 142.2519213 predictedDarkChem Lite v0.1.0 [M-H]- 130.62575 predictedDeepCCS 1.0 (2019) [M+H]+ 142.6956213 predictedDarkChem Lite v0.1.0 [M+H]+ 133.02159 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.0561213 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.26543 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001497
- ChemSpider
- 396
- ChEBI
- 30734
- Predicted Properties
Property Value Source Water Solubility 11.6 mg/mL ALOGPS logP -1.1 ALOGPS logP 0.038 Chemaxon logS -1.2 ALOGPS pKa (Strongest Basic) 4.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 35.95 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 51.7 m3·mol-1 Chemaxon Polarizability 19.3 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon