CID 59628

3-benzyl-9,9-dimethyl-3-aza-9-azoniabicyclo(3.3.1)nonane iodide

Structural Information

Molecular Formula
C16H25N2
SMILES
C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)C
InChI
InChI=1S/C16H25N2/c1-18(2)15-9-6-10-16(18)13-17(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3/q+1
InChIKey
HRMZXDSHEVFLOY-UHFFFAOYSA-N
Compound name
3-benzyl-9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.20177 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.20905 160.1
[M+Na]+ 268.19099 165.0
[M-H]- 244.19449 162.3
[M+NH4]+ 263.23559 178.0
[M+K]+ 284.16493 155.0
[M+H-H2O]+ 228.19903 153.5
[M+HCOO]- 290.19997 173.0
[M+CH3COO]- 304.21562 189.2
[M+Na-2H]- 266.17644 167.6
[M]+ 245.20122 153.6
[M]- 245.20232 153.6
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.