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]+ 281.295116 172.8
[M+Na]+ 303.277058 174.5
[M-H]- 279.280564 174.0
[M+NH4]+ 298.321663 192.2
[M+K]+ 319.250998 159.6
[M+H-H2O]+ 263.285100 169.1
[M+HCOO]- 325.286041 182.3
[M+CH3COO]- 339.301691 189.2
[M+Na-2H]- 301.262506 178.0
[M]+ 280.28729142 163.1
[M]- 280.28838858 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.