CID 47125

3-azoniabicyclo(3.3.1)nonane, 3-methyl-3-(4-(1-methylpyrrolidinio)butyl)-, diiodide

Structural Information

Molecular Formula
C18H36N2
SMILES
C[N+]1(CCCC1)CCCC[N+]2(CC3CCCC(C3)C2)C
InChI
InChI=1S/C18H36N2/c1-19(10-3-4-11-19)12-5-6-13-20(2)15-17-8-7-9-18(14-17)16-20/h17-18H,3-16H2,1-2H3/q+2
InChIKey
ATCXEVYRUBNUNX-UHFFFAOYSA-N
Compound name
3-methyl-3-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]-3-azoniabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.28784 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.29512 172.3
[M+Na]+ 303.27706 185.2
[M+NH4]+ 298.32166 186.7
[M+K]+ 319.25100 175.5
[M-H]- 279.28056 178.3
[M+Na-2H]- 301.26251 178.9
[M]+ 280.28729 176.8
[M]- 280.28839 176.8
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.

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No patent data available for this compound.