CID 116001

S-triazine, 2,4-bis(3'-(triethylammonio)propylamino)-6-chloro-, diiodide

Structural Information

Molecular Formula
C21H44ClN7
SMILES
CC[N+](CC)(CC)CCCNC1=NC(=NC(=N1)Cl)NCCC[N+](CC)(CC)CC
InChI
InChI=1S/C21H44ClN7/c1-7-28(8-2,9-3)17-13-15-23-20-25-19(22)26-21(27-20)24-16-14-18-29(10-4,11-5)12-6/h7-18H2,1-6H3,(H2,23,24,25,26,27)/q+2
InChIKey
VSOYOIJFQYJXBX-UHFFFAOYSA-N
Compound name
3-[[4-chloro-6-[3-(triethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]propyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.3347 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.34198 203.9
[M+Na]+ 452.32392 206.1
[M-H]- 428.32742 204.9
[M+NH4]+ 447.36852 211.2
[M+K]+ 468.29786 190.7
[M+H-H2O]+ 412.33196 199.1
[M+HCOO]- 474.33290 218.5
[M+CH3COO]- 488.34855 233.3
[M+Na-2H]- 450.30937 214.4
[M]+ 429.33415 208.2
[M]- 429.33525 208.2
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.