CID 55801

Ammonium, (p-phenylenedimethylene)bis(dodecyldiethyl-, dibromide

Structural Information

Molecular Formula
C40H78N2
SMILES
CCCCCCCCCCCC[N+](CC)(CC)CC1=CC=C(C=C1)C[N+](CC)(CC)CCCCCCCCCCCC
InChI
InChI=1S/C40H78N2/c1-7-13-15-17-19-21-23-25-27-29-35-41(9-3,10-4)37-39-31-33-40(34-32-39)38-42(11-5,12-6)36-30-28-26-24-22-20-18-16-14-8-2/h31-34H,7-30,35-38H2,1-6H3/q+2
InChIKey
BVCWJXCBGQSXEX-UHFFFAOYSA-N
Compound name
dodecyl-[[4-[[dodecyl(diethyl)azaniumyl]methyl]phenyl]methyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.6165 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.62378 285.9
[M+Na]+ 609.60572 293.4
[M-H]- 585.60922 273.8
[M+NH4]+ 604.65032 285.2
[M+K]+ 625.57966 290.1
[M+H-H2O]+ 569.61376 273.0
[M+HCOO]- 631.61470 305.9
[M+CH3COO]- 645.63035 267.2
[M+Na-2H]- 607.59117 268.2
[M]+ 586.61595 284.6
[M]- 586.61705 284.6
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.