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 276.5
[M+Na]+ 821.41642 268.9
[M-H]- 797.41992 281.4
[M+NH4]+ 816.46102 267.8
[M+K]+ 837.39036 248.2
[M+H-H2O]+ 781.42446 267.8
[M+HCOO]- 843.42540 275.4
[M+CH3COO]- 857.44105 287.2
[M+Na-2H]- 819.40187 285.5
[M]+ 798.42665 279.3
[M]- 798.42775 279.3
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.