CID 46826

64048-80-2

Structural Information

Molecular Formula
C15H21ClN
SMILES
C1CC2CC[N+](C1)(CC2)CC3=CC=CC=C3Cl
InChI
InChI=1S/C15H21ClN/c16-15-6-2-1-5-14(15)12-17-9-3-4-13(7-10-17)8-11-17/h1-2,5-6,13H,3-4,7-12H2/q+1
InChIKey
CPDABFWPEGKLOM-UHFFFAOYSA-N
Compound name
1-[(2-chlorophenyl)methyl]-1-azoniabicyclo[3.2.2]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.13625 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.143526 163.4
[M+Na]+ 273.125468 172.9
[M-H]- 249.128974 165.7
[M+NH4]+ 268.170073 183.8
[M+K]+ 289.099408 162.0
[M+H-H2O]+ 233.133510 163.6
[M+HCOO]- 295.134451 170.5
[M+CH3COO]- 309.150101 172.4
[M+Na-2H]- 271.110916 174.1
[M]+ 250.13570142 161.1
[M]- 250.13679858 161.1
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.