CID 115999

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

Structural Information

Molecular Formula
C19H40ClN7
SMILES
CC[N+](CC)(CC)CCNC1=NC(=NC(=N1)Cl)NCC[N+](CC)(CC)CC
InChI
InChI=1S/C19H40ClN7/c1-7-26(8-2,9-3)15-13-21-18-23-17(20)24-19(25-18)22-14-16-27(10-4,11-5)12-6/h7-16H2,1-6H3,(H2,21,22,23,24,25)/q+2
InChIKey
ALFJGCCYIUVEPH-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-[2-(triethylazaniumyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.30338 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.31066 195.2
[M+Na]+ 424.29260 198.2
[M-H]- 400.29610 196.5
[M+NH4]+ 419.33720 203.6
[M+K]+ 440.26654 183.3
[M+H-H2O]+ 384.30064 190.7
[M+HCOO]- 446.30158 210.4
[M+CH3COO]- 460.31723 227.5
[M+Na-2H]- 422.27805 206.6
[M]+ 401.30283 198.7
[M]- 401.30393 198.7
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.