CID 16767777

1-(piperidin-4-ylmethyl)azepane

Structural Information

Molecular Formula

C₁₂H₂₄N₂

SMILES

C1CCCN(CC1)CC2CCNCC2

InChI

InChI=1S/C12H24N2/c1-2-4-10-14(9-3-1)11-12-5-7-13-8-6-12/h12-13H,1-11H2

InChIKey

YORDNMDWCQULON-UHFFFAOYSA-N

Compound name

1-(piperidin-4-ylmethyl)azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.19395 Da
Monoisotopic Mass: 1.8
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]+	197.201226	146.8
[M+Na]+	219.183168	146.2
[M-H]-	195.186674	147.9
[M+NH4]+	214.227773	160.5
[M+K]+	235.157108	146.9
[M+H-H2O]+	179.191210	137.7
[M+HCOO]-	241.192151	158.6
[M+CH3COO]-	255.207801	154.8
[M+Na-2H]-	217.168616	148.9
[M]+	196.19340142	133.1
[M]-	196.19449858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe