CID 3030259

Piperazinium, 4-(o-bromo-alpha-phenylbenzyl)-1-isopropyl-1-methyl-, iodide

Structural Information

Molecular Formula
C21H28BrN2
SMILES
CC(C)[N+]1(CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3Br)C
InChI
InChI=1S/C21H28BrN2/c1-17(2)24(3)15-13-23(14-16-24)21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22/h4-12,17,21H,13-16H2,1-3H3/q+1
InChIKey
KXXLLGZHTIQNQC-UHFFFAOYSA-N
Compound name
4-[(2-bromophenyl)-phenylmethyl]-1-methyl-1-propan-2-ylpiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1436 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15088 189.4
[M+Na]+ 410.13282 195.8
[M-H]- 386.13632 197.6
[M+NH4]+ 405.17742 203.4
[M+K]+ 426.10676 178.4
[M+H-H2O]+ 370.14086 188.9
[M+HCOO]- 432.14180 201.3
[M+CH3COO]- 446.15745 210.4
[M+Na-2H]- 408.11827 193.3
[M]+ 387.14305 202.7
[M]- 387.14415 202.7
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.