CID 3076885

Tris(beta-diethylbenzylamminio)ethyl cyanurate trichloride

Structural Information

Molecular Formula
C42H63N6O3
SMILES
CC[N+](CC)(CCOC1=NC(=NC(=N1)OCC[N+](CC)(CC)CC2=CC=CC=C2)OCC[N+](CC)(CC)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C42H63N6O3/c1-7-46(8-2,34-37-22-16-13-17-23-37)28-31-49-40-43-41(50-32-29-47(9-3,10-4)35-38-24-18-14-19-25-38)45-42(44-40)51-33-30-48(11-5,12-6)36-39-26-20-15-21-27-39/h13-27H,7-12,28-36H2,1-6H3/q+3
InChIKey
MCYSYWJKJWWDMZ-UHFFFAOYSA-N
Compound name
benzyl-[2-[[4,6-bis[2-[benzyl(diethyl)azaniumyl]ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.49615 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.50343 278.6
[M+Na]+ 722.48537 273.6
[M-H]- 698.48887 286.9
[M+NH4]+ 717.52997 272.2
[M+K]+ 738.45931 252.1
[M+H-H2O]+ 682.49341 268.1
[M+HCOO]- 744.49435 290.9
[M+CH3COO]- 758.51000 272.2
[M+Na-2H]- 720.47082 290.3
[M]+ 699.49560 282.4
[M]- 699.49670 282.4
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.