CID 3063691

Quinuclidinium, 1,1'-hexamethylenebis(3-methyl-, diiodide

Structural Information

Molecular Formula
C22H42N2
SMILES
CC1C[N+]2(CCC1CC2)CCCCCC[N+]34CCC(CC3)C(C4)C
InChI
InChI=1S/C22H42N2/c1-19-17-23(13-7-21(19)8-14-23)11-5-3-4-6-12-24-15-9-22(10-16-24)20(2)18-24/h19-22H,3-18H2,1-2H3/q+2
InChIKey
ZUSFQQNICWXIFJ-UHFFFAOYSA-N
Compound name
3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.3348 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.34208 176.0
[M+Na]+ 357.32402 171.5
[M-H]- 333.32752 165.0
[M+NH4]+ 352.36862 195.8
[M+K]+ 373.29796 155.9
[M+H-H2O]+ 317.33206 167.1
[M+HCOO]- 379.33300 168.5
[M+CH3COO]- 393.34865 212.6
[M+Na-2H]- 355.30947 186.7
[M]+ 334.33425 171.9
[M]- 334.33535 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.