CID 3030295

4-(o-chloro-alpha-phenylbenzyl)-1-ethyl-1-methylpiperazinium chloride

Structural Information

Molecular Formula
C20H26ClN2
SMILES
CC[N+]1(CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl)C
InChI
InChI=1S/C20H26ClN2/c1-3-23(2)15-13-22(14-16-23)20(17-9-5-4-6-10-17)18-11-7-8-12-19(18)21/h4-12,20H,3,13-16H2,1-2H3/q+1
InChIKey
YGYYWRMXEXDBCA-UHFFFAOYSA-N
Compound name
4-[(2-chlorophenyl)-phenylmethyl]-1-ethyl-1-methylpiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.17844 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.18572 180.4
[M+Na]+ 352.16766 185.3
[M-H]- 328.17116 185.9
[M+NH4]+ 347.21226 193.5
[M+K]+ 368.14160 173.1
[M+H-H2O]+ 312.17570 172.6
[M+HCOO]- 374.17664 190.8
[M+CH3COO]- 388.19229 201.9
[M+Na-2H]- 350.15311 184.4
[M]+ 329.17789 176.4
[M]- 329.17899 176.4
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.