CID 202466

4-(1-((2-benzylphenoxy)methyl)ethyl)-1,1-dimethylpiperazinium iodide

Structural Information

Molecular Formula
C22H31N2O
SMILES
CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CC[N+](CC3)(C)C
InChI
InChI=1S/C22H31N2O/c1-19(23-13-15-24(2,3)16-14-23)18-25-22-12-8-7-11-21(22)17-20-9-5-4-6-10-20/h4-12,19H,13-18H2,1-3H3/q+1
InChIKey
PXMXIAUCXOCCLX-UHFFFAOYSA-N
Compound name
4-[1-(2-benzylphenoxy)propan-2-yl]-1,1-dimethylpiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.24365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.25093 187.3
[M+Na]+ 362.23287 190.6
[M-H]- 338.23637 192.9
[M+NH4]+ 357.27747 199.1
[M+K]+ 378.20681 180.1
[M+H-H2O]+ 322.24091 178.7
[M+HCOO]- 384.24185 201.8
[M+CH3COO]- 398.25750 206.1
[M+Na-2H]- 360.21832 190.9
[M]+ 339.24310 183.1
[M]- 339.24420 183.1
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.