CID 58837

(p-phenylenedimethylene)bis(benzyldiethylammonium bromide)

Structural Information

Molecular Formula
C30H42N2
SMILES
CC[N+](CC)(CC1=CC=CC=C1)CC2=CC=C(C=C2)C[N+](CC)(CC)CC3=CC=CC=C3
InChI
InChI=1S/C30H42N2/c1-5-31(6-2,23-27-15-11-9-12-16-27)25-29-19-21-30(22-20-29)26-32(7-3,8-4)24-28-17-13-10-14-18-28/h9-22H,5-8,23-26H2,1-4H3/q+2
InChIKey
FPWJOQWISMLBIE-UHFFFAOYSA-N
Compound name
benzyl-[[4-[[benzyl(diethyl)azaniumyl]methyl]phenyl]methyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.3348 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.34208 213.5
[M+Na]+ 453.32402 231.4
[M+NH4]+ 448.36862 224.4
[M+K]+ 469.29796 220.8
[M-H]- 429.32752 225.8
[M+Na-2H]- 451.30947 227.2
[M]+ 430.33425 220.8
[M]- 430.33535 220.8
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.