CID 3066830

4-(o-bromo-alpha-phenylbenzyl)-1-ethyl-1-methylpiperazinium iodide

Structural Information

Molecular Formula
C20H26BrN2
SMILES
CC[N+]1(CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3Br)C
InChI
InChI=1S/C20H26BrN2/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
JZJFUGFUFIJFBM-UHFFFAOYSA-N
Compound name
4-[(2-bromophenyl)-phenylmethyl]-1-ethyl-1-methylpiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.12793 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13521 185.4
[M+Na]+ 396.11715 192.5
[M-H]- 372.12065 193.7
[M+NH4]+ 391.16175 200.1
[M+K]+ 412.09109 174.9
[M+H-H2O]+ 356.12519 184.9
[M+HCOO]- 418.12613 198.6
[M+CH3COO]- 432.14178 206.9
[M+Na-2H]- 394.10260 190.8
[M]+ 373.12738 198.9
[M]- 373.12848 198.9
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.