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 214.7
[M+Na]+ 453.32402 215.5
[M-H]- 429.32752 224.7
[M+NH4]+ 448.36862 224.0
[M+K]+ 469.29796 198.7
[M+H-H2O]+ 413.33206 208.6
[M+HCOO]- 475.33300 234.7
[M+CH3COO]- 489.34865 229.7
[M+Na-2H]- 451.30947 223.0
[M]+ 430.33425 214.7
[M]- 430.33535 214.7
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.