CID 5310967

Metanicotine

Structural Information

Molecular Formula

C₁₀H₁₄N₂

SMILES

CNCC/C=C/C1=CN=CC=C1

InChI

InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+

InChIKey

JUOSGGQXEBBCJB-GORDUTHDSA-N

Compound name

(E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 50
References: 2114
Patents: 162.11569 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	163.12297	136.6
[M+Na]+	185.10491	149.0
[M+NH4]+	180.14951	145.1
[M+K]+	201.07885	141.1
[M-H]-	161.10841	139.1
[M+Na-2H]-	183.09036	144.3
[M]+	162.11514	139.0
[M]-	162.11624	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe