CID 209270

19653-53-3

Structural Information

Molecular Formula
C22H36N2
SMILES
C[N+]1(CCCC1)CCC[N+]23CCC(CC2)C(C3)CC4=CC=CC=C4
InChI
InChI=1S/C22H36N2/c1-23(12-5-6-13-23)14-7-15-24-16-10-21(11-17-24)22(19-24)18-20-8-3-2-4-9-20/h2-4,8-9,21-22H,5-7,10-19H2,1H3/q+2
InChIKey
DISKSGNSBOSEFJ-UHFFFAOYSA-N
Compound name
3-benzyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.28784 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.29512 179.3
[M+Na]+ 351.27706 179.6
[M-H]- 327.28056 178.2
[M+NH4]+ 346.32166 199.0
[M+K]+ 367.25100 163.0
[M+H-H2O]+ 311.28510 172.9
[M+HCOO]- 373.28604 184.2
[M+CH3COO]- 387.30169 201.0
[M+Na-2H]- 349.26251 188.0
[M]+ 328.28729 173.7
[M]- 328.28839 173.7
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.