CID 4400213

2-pyridin-3-yl-azepane

Structural Information

Molecular Formula

C₁₁H₁₆N₂

SMILES

C1CCC(NCC1)C2=CN=CC=C2

InChI

InChI=1S/C11H16N2/c1-2-6-11(13-8-3-1)10-5-4-7-12-9-10/h4-5,7,9,11,13H,1-3,6,8H2

InChIKey

BELIZRHOJQZKIU-UHFFFAOYSA-N

Compound name

2-pyridin-3-ylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 176.13135 Da
Monoisotopic Mass: 1.3
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]+	177.13863	140.4
[M+Na]+	199.12057	151.0
[M+NH4]+	194.16517	148.4
[M+K]+	215.09451	145.4
[M-H]-	175.12407	143.3
[M+Na-2H]-	197.10602	148.2
[M]+	176.13080	142.7
[M]-	176.13190	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe