Metabolite Nicotine

Name

Nicotine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 162.2316
Monoisotopic: 162.115698458

Chemical Formula

C₁₀H₁₄N₂

InChI Key

SNICXCGAKADSCV-JTQLQIEISA-N

InChI

InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

IUPAC Name

3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

SMILES

CN1CCC[C@H]1C1=CN=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-MS	GC-MS	splash10-001i-9500000000-f2d4835c504301f9410e
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-4900000000-6d65165a4417a6129eeb
GC-MS Spectrum - EI-B	GC-MS	splash10-01q9-7900000000-1e2c38b5e4e7aae10d37
GC-MS Spectrum - EI-B	GC-MS	splash10-001i-9800000000-fe889308f7088d47c31d
GC-MS Spectrum - GC-MS	GC-MS	splash10-001i-9500000000-f2d4835c504301f9410e
Mass Spectrum (Electron Ionization)	MS	splash10-001i-9400000000-47a036aa305825218fa2
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-00di-0900000000-3e7377f36ca2547f4885
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-001i-2900000000-a505fff3a4028a6f0d52
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-00lr-7900000000-b91a12a16d7688e8679d
MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	LC-MS/MS	splash10-01q9-7900000000-10d401d7ffa1c2cdbd9f
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	LC-MS/MS	splash10-03di-0900000000-440798524836a27b78b4
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	LC-MS/MS	splash10-01q9-0900000000-926940dd7f4851dbd73b
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	LC-MS/MS	splash10-00lr-0900000000-6bccc06d40ab273cf972
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	LC-MS/MS	splash10-0159-2900000000-f7512c405bb662e040a6
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	LC-MS/MS	splash10-014i-7900000000-f1781566be5aee88f6ef
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	LC-MS/MS	splash10-001i-0900000000-09e9b29571abf3a52e44
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-03di-0900000000-16cdb5f23105be4a892b
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-03di-0900000000-720fe01876c739a30be0
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-0900000000-85a813588b57acf531fe
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-0900000000-93a3dae1577f4f2dda53
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-1900000000-cb6f8cec40dd9ed35d00
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-00lr-1900000000-1443b1cf22d2de281898
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-03di-0900000000-440798524836a27b78b4
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-01q9-0900000000-926940dd7f4851dbd73b
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-00lr-0900000000-6bccc06d40ab273cf972
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-0159-2900000000-1e50e1cd59e45e211535
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-014i-7900000000-f1781566be5aee88f6ef
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-001i-0900000000-09e9b29571abf3a52e44
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1900000000-5c94a5e0cae203f5cc0d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1900000000-7297d3409bafd5940f7b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-4900000000-6eb5eb6e8465f6bcc549
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-8900000000-cb7d52fa096bf9026acc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-8900000000-fc9d44dfdbf638ced593
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-9000000000-6a2a9d2fab1dd0ca25a5
1H NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,1H] 2D NMR Spectrum	2D 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]-	137.2553359	predicted	DarkChem Lite v0.1.0
[M-H]-	137.7063359	predicted	DarkChem Lite v0.1.0
[M-H]-	137.6019359	predicted	DarkChem Lite v0.1.0
[M-H]-	132.68898	predicted	DeepCCS 1.0 (2019)
[M+H]+	138.5525359	predicted	DarkChem Lite v0.1.0
[M+H]+	138.2663359	predicted	DarkChem Lite v0.1.0
[M+H]+	138.6181359	predicted	DarkChem Lite v0.1.0
[M+H]+	135.03639	predicted	DeepCCS 1.0 (2019)
[M+Na]+	137.6425359	predicted	DarkChem Lite v0.1.0
[M+Na]+	138.0374359	predicted	DarkChem Lite v0.1.0
[M+Na]+	137.8634359	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.47316	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001934
KEGG Compound: C00745
ChemSpider: 80863
BindingDB: 82070
ChEBI: 17688
ChEMBL: CHEMBL3
ZINC: ZINC000000391812
PDBe Ligand: NCT
Wikipedia: Nicotine

Predicted Properties

Property	Value	Source
Water Solubility	93.3 mg/mL	ALOGPS
logP	0.87	ALOGPS
logP	1.16	Chemaxon
logS	-0.24	ALOGPS
pKa (Strongest Basic)	8.58	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	16.13 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	49.66 m³·mol^-1	Chemaxon
Polarizability	18.59 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

Metabolite Nicotine

Structure for Nicotine

Collision Cross Sections (CCS)