CID 25096198

1-hexyl-1,4-diazabicyclo[2.2.2]octan-1-ium iodide

Structural Information

Molecular Formula

C₁₂H₂₅N₂

SMILES

CCCCCC[N+]12CCN(CC1)CC2

InChI

InChI=1S/C12H25N2/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14/h2-12H2,1H3/q+1

InChIKey

XGOAHBLTTCWDOT-UHFFFAOYSA-N

Compound name

1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 197.20177 Da
Monoisotopic Mass: 2.2
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]+	198.20905	147.0
[M+Na]+	220.19099	149.8
[M-H]-	196.19449	140.5
[M+NH4]+	215.23559	169.8
[M+K]+	236.16493	141.8
[M+H-H2O]+	180.19903	142.6
[M+HCOO]-	242.19997	155.3
[M+CH3COO]-	256.21562	184.3
[M+Na-2H]-	218.17644	160.1
[M]+	197.20122	146.4
[M]-	197.20232	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe