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 172.8
[M+Na]+ 303.27706 174.5
[M-H]- 279.28056 174.0
[M+NH4]+ 298.32166 192.2
[M+K]+ 319.25100 159.6
[M+H-H2O]+ 263.28510 169.1
[M+HCOO]- 325.28604 182.3
[M+CH3COO]- 339.30169 189.2
[M+Na-2H]- 301.26251 178.0
[M]+ 280.28729 163.1
[M]- 280.28839 163.1
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.