Metabolite Nornicotine

Name

Nornicotine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

83H6L5QD8Z

CAS number

Not Available

Weight

Average: 148.205
Monoisotopic: 148.100048394

Chemical Formula

C₉H₁₂N₂

InChI Key

MYKUKUCHPMASKF-UHFFFAOYSA-N

InChI

InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2

IUPAC Name

3-(pyrrolidin-2-yl)pyridine

SMILES

C1CNC(C1)C1=CC=CN=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00xr-4900000000-b1dd2fa89d2e3a6004b7
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0006-1910000000-7aaa8177fe27a116f3e4
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0002-0900000000-f2b0fa8b9c12821f2a96
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-001i-0900000000-f9d65ea20e70d97b17a7
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-00lr-0900000000-c15db03324adc5374c11
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0159-0900000000-c74af7c19e9329720e4e
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0159-0900000000-128439754c8d0a69bec0
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001j-0900000000-fbf9379b4dd1ba5915d1
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001j-0900000000-3268f0d1161f7c767e39
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-1900000000-641ce2610f3b89a02853
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-2900000000-b3d63962e4ee5a7567ff
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-3900000000-73abee1b55e5f70341cb
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-00lr-5900000000-df09cb3a631636459004
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-00lr-9800000000-a45b0ff544bcd0281db0
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0159-9300000000-13f626ee37faf5534153
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0fsc-9100000000-53e714e4328ef96344a9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-7a8ae6e9afe2ffa92a2a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-18eeb68edc2cebd967d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-2900000000-ccb44951a154d9c26e3a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9300000000-75610181c7f3e9be2fa7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-017i-8900000000-e04b633b9309d1314c1a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-9000000000-42b989208c1f26093de2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	133.369291	predicted	DarkChem Lite v0.1.0
[M-H]-	130.8606	predicted	DeepCCS 1.0 (2019)
[M+H]+	134.382691	predicted	DarkChem Lite v0.1.0
[M+H]+	134.28731	predicted	DeepCCS 1.0 (2019)
[M+Na]+	133.699191	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.6657	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001126
KEGG Compound: C06524
ChemSpider: 21108497
BindingDB: 50023328
ChEMBL: CHEMBL1132
Wikipedia: Nornicotine

Predicted Properties

Property	Value	Source
Water Solubility	26.0 mg/mL	ALOGPS
logP	0.66	ALOGPS
logP	0.78	Chemaxon
logS	-0.76	ALOGPS
pKa (Strongest Basic)	9.92	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	24.92 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	44.36 m³·mol^-1	Chemaxon
Polarizability	16.66 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Nornicotine

Structure for Nornicotine

Collision Cross Sections (CCS)