CID 115997

S-triazine, 2,4-bis(2'-(diethylmethylammonio)ethylamino)-6-chloro-, diiodide

Structural Information

Molecular Formula
C17H36ClN7
SMILES
CC[N+](C)(CC)CCNC1=NC(=NC(=N1)Cl)NCC[N+](C)(CC)CC
InChI
InChI=1S/C17H36ClN7/c1-7-24(5,8-2)13-11-19-16-21-15(18)22-17(23-16)20-12-14-25(6,9-3)10-4/h7-14H2,1-6H3,(H2,19,20,21,22,23)/q+2
InChIKey
BYUXAEFMKGRDGO-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-[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

373.27206 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.27934 186.4
[M+Na]+ 396.26128 190.2
[M-H]- 372.26478 188.1
[M+NH4]+ 391.30588 195.9
[M+K]+ 412.23522 175.7
[M+H-H2O]+ 356.26932 182.3
[M+HCOO]- 418.27026 202.3
[M+CH3COO]- 432.28591 221.7
[M+Na-2H]- 394.24673 198.8
[M]+ 373.27151 189.2
[M]- 373.27261 189.2
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.