CID 379572

1,3,5-tris(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione

Structural Information

Molecular Formula
C21H9Cl6N3O3
SMILES
C1=CC(=C(C=C1N2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)Cl)C4=CC(=C(C=C4)Cl)Cl)Cl)Cl
InChI
InChI=1S/C21H9Cl6N3O3/c22-13-4-1-10(7-16(13)25)28-19(31)29(11-2-5-14(23)17(26)8-11)21(33)30(20(28)32)12-3-6-15(24)18(27)9-12/h1-9H
InChIKey
FXOQGHKORJYZFD-UHFFFAOYSA-N
Compound name
1,3,5-tris(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

560.8775 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.884776 211.0
[M+Na]+ 583.866718 222.6
[M-H]- 559.870224 212.0
[M+NH4]+ 578.911323 212.9
[M+K]+ 599.840658 218.0
[M+H-H2O]+ 543.874760 199.9
[M+HCOO]- 605.875701 200.1
[M+CH3COO]- 619.891351 215.2
[M+Na-2H]- 581.852166 205.1
[M]+ 560.87695142 213.6
[M]- 560.87804858 213.6
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

patents stripe