CID 3048762

2,4,6-tris(2'-(alpha-chlorotolyldiethylammonio)propylthio)-s-triazine trichloride

Structural Information

Molecular Formula
C42H60Cl3N6S3
SMILES
CC[N+](CC)(CCSC1=NC(=NC(=N1)SCC[N+](CC)(CC)C(C2=CC=CC=C2)Cl)SCC[N+](CC)(CC)C(C3=CC=CC=C3)Cl)C(C4=CC=CC=C4)Cl
InChI
InChI=1S/C42H60Cl3N6S3/c1-7-49(8-2,37(43)34-22-16-13-17-23-34)28-31-52-40-46-41(53-32-29-50(9-3,10-4)38(44)35-24-18-14-19-25-35)48-42(47-40)54-33-30-51(11-5,12-6)39(45)36-26-20-15-21-27-36/h13-27,37-39H,7-12,28-33H2,1-6H3/q+3
InChIKey
JYACUOSLFLINLT-UHFFFAOYSA-N
Compound name
2-[[4,6-bis[2-[[chloro(phenyl)methyl]-diethylazaniumyl]ethylsulfanyl]-1,3,5-triazin-2-yl]sulfanyl]ethyl-[chloro(phenyl)methyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.3107 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.31798 256.5
[M+Na]+ 872.29992 250.6
[M-H]- 848.30342 260.8
[M+NH4]+ 867.34452 248.5
[M+K]+ 888.27386 228.4
[M+H-H2O]+ 832.30796 250.4
[M+HCOO]- 894.30890 241.1
[M+CH3COO]- 908.32455 281.5
[M+Na-2H]- 870.28537 264.0
[M]+ 849.31015 259.2
[M]- 849.31125 259.2
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.