CID 115985

S-triazine, 2,4,6-tris(2'-(diethylmethylamonio)ethylamino)-, triiodide

Structural Information

Molecular Formula
C24H54N9
SMILES
CC[N+](C)(CC)CCNC1=NC(=NC(=N1)NCC[N+](C)(CC)CC)NCC[N+](C)(CC)CC
InChI
InChI=1S/C24H54N9/c1-10-31(7,11-2)19-16-25-22-28-23(26-17-20-32(8,12-3)13-4)30-24(29-22)27-18-21-33(9,14-5)15-6/h10-21H2,1-9H3,(H3,25,26,27,28,29,30)/q+3
InChIKey
QDCXSMXPOJIWLI-UHFFFAOYSA-N
Compound name
2-[[4,6-bis[2-[diethyl(methyl)azaniumyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.45023 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.45751 201.9
[M+Na]+ 491.43945 201.5
[M-H]- 467.44295 204.7
[M+NH4]+ 486.48405 293.1
[M+K]+ 507.41339 183.7
[M+H-H2O]+ 451.44749 199.0
[M+HCOO]- 513.44843 315.4
[M+CH3COO]- 527.46408 244.2
[M+Na-2H]- 489.42490 218.4
[M]+ 468.44968 203.3
[M]- 468.45078 203.3
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.