CID 198241

42064-89-1

Structural Information

Molecular Formula
C22H29ClNO
SMILES
CC1CCCC[N+]1(C)CCC(C2=CC=CC=C2)OC3=CC=CC=C3Cl
InChI
InChI=1S/C22H29ClNO/c1-18-10-8-9-16-24(18,2)17-15-21(19-11-4-3-5-12-19)25-22-14-7-6-13-20(22)23/h3-7,11-14,18,21H,8-10,15-17H2,1-2H3/q+1
InChIKey
GNKYMVAZBKCPJM-UHFFFAOYSA-N
Compound name
1-[3-(2-chlorophenoxy)-3-phenylpropyl]-1,2-dimethylpiperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

358.19376 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.20104 189.7
[M+Na]+ 381.18298 193.6
[M-H]- 357.18648 196.3
[M+NH4]+ 376.22758 202.9
[M+K]+ 397.15692 181.7
[M+H-H2O]+ 341.19102 182.5
[M+HCOO]- 403.19196 200.9
[M+CH3COO]- 417.20761 207.1
[M+Na-2H]- 379.16843 192.4
[M]+ 358.19321 187.3
[M]- 358.19431 187.3
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.