CID 115636

2,4,6-tris(2'-(alpha-chlorotolyldiethylammonio)ethylamino)-s-triazine trichloride

Structural Information

Molecular Formula
C42H63Cl3N9
SMILES
CC[N+](CC)(CCNC1=NC(=NC(=N1)NCC[N+](CC)(CC)C(C2=CC=CC=C2)Cl)NCC[N+](CC)(CC)C(C3=CC=CC=C3)Cl)C(C4=CC=CC=C4)Cl
InChI
InChI=1S/C42H63Cl3N9/c1-7-52(8-2,37(43)34-22-16-13-17-23-34)31-28-46-40-49-41(47-29-32-53(9-3,10-4)38(44)35-24-18-14-19-25-35)51-42(50-40)48-30-33-54(11-5,12-6)39(45)36-26-20-15-21-27-36/h13-27,37-39H,7-12,28-33H2,1-6H3,(H3,46,47,48,49,50,51)/q+3
InChIKey
PEFNWTIEIZOBCD-UHFFFAOYSA-N
Compound name
2-[[4,6-bis[2-[[chloro(phenyl)methyl]-diethylazaniumyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl-[chloro(phenyl)methyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.4272 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.43448 291.7
[M+Na]+ 821.41642 305.7
[M+NH4]+ 816.46102 297.7
[M+K]+ 837.39036 296.2
[M-H]- 797.41992 303.6
[M+Na-2H]- 819.40187 301.8
[M]+ 798.42665 298.9
[M]- 798.42775 298.9
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.