CID 116524

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

Structural Information

Molecular Formula
C27H60N9
SMILES
CC[N+](CC)(CC)CCNC1=NC(=NC(=N1)NCC[N+](CC)(CC)CC)NCC[N+](CC)(CC)CC
InChI
InChI=1S/C27H60N9/c1-10-34(11-2,12-3)22-19-28-25-31-26(29-20-23-35(13-4,14-5)15-6)33-27(32-25)30-21-24-36(16-7,17-8)18-9/h10-24H2,1-9H3,(H3,28,29,30,31,32,33)/q+3
InChIKey
YNHMNMOKXFAQNE-UHFFFAOYSA-N
Compound name
2-[[4,6-bis[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

510.49716 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.50444 214.3
[M+Na]+ 533.48638 317.2
[M-H]- 509.48988 307.3
[M+NH4]+ 528.53098 302.9
[M+K]+ 549.46032 194.3
[M+H-H2O]+ 493.49442 210.8
[M+HCOO]- 555.49536 324.2
[M+CH3COO]- 569.51101 252.5
[M+Na-2H]- 531.47183 229.5
[M]+ 510.49661 293.8
[M]- 510.49771 293.8
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.