CID 211429

1-benzyl-1,4-bis(1-phenylpropan-2-yl)piperazin-1-ium bromide

Structural Information

Molecular Formula
C29H37N2
SMILES
CC(CC1=CC=CC=C1)N2CC[N+](CC2)(CC3=CC=CC=C3)C(C)CC4=CC=CC=C4
InChI
InChI=1S/C29H37N2/c1-25(22-27-12-6-3-7-13-27)30-18-20-31(21-19-30,24-29-16-10-5-11-17-29)26(2)23-28-14-8-4-9-15-28/h3-17,25-26H,18-24H2,1-2H3/q+1
InChIKey
QSHRTOBPKAWARM-UHFFFAOYSA-N
Compound name
1-benzyl-1,4-bis(1-phenylpropan-2-yl)piperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

413.2957 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.30298 210.4
[M+Na]+ 436.28492 210.3
[M-H]- 412.28842 217.4
[M+NH4]+ 431.32952 217.7
[M+K]+ 452.25886 197.5
[M+H-H2O]+ 396.29296 199.0
[M+HCOO]- 458.29390 222.1
[M+CH3COO]- 472.30955 220.4
[M+Na-2H]- 434.27037 211.6
[M]+ 413.29515 203.0
[M]- 413.29625 203.0
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

patents stripe