CID 4373928

2-pyridin-4-ylazepane

Structural Information

Molecular Formula

C₁₁H₁₆N₂

SMILES

C1CCC(NCC1)C2=CC=NC=C2

InChI

InChI=1S/C11H16N2/c1-2-4-11(13-7-3-1)10-5-8-12-9-6-10/h5-6,8-9,11,13H,1-4,7H2

InChIKey

NBCTZCUNZUISCL-UHFFFAOYSA-N

Compound name

2-pyridin-4-ylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 176.13135 Da
Monoisotopic Mass: 1.5
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

No literature data available for this compound.

Patent stripe

patents stripe