CID 15052913

133648-80-3

Structural Information

Molecular Formula
C16H10Cl3N3O2
SMILES
C1=CC(=CC=C1CC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
InChI
InChI=1S/C16H10Cl3N3O2/c17-10-3-1-9(2-4-10)5-12-13(18)6-11(7-14(12)19)22-16(24)21-15(23)8-20-22/h1-4,6-8H,5H2,(H,21,23,24)
InChIKey
OKYBVAJQBYWJHL-UHFFFAOYSA-N
Compound name
2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

380.98386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.991136 178.3
[M+Na]+ 403.973078 191.1
[M-H]- 379.976584 181.5
[M+NH4]+ 399.017683 187.1
[M+K]+ 419.947018 182.2
[M+H-H2O]+ 363.981120 168.7
[M+HCOO]- 425.982061 182.8
[M+CH3COO]- 439.997711 187.8
[M+Na-2H]- 401.958526 180.4
[M]+ 380.98331142 182.2
[M]- 380.98440858 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe