CID 5862202

Nsc642012

Structural Information

Molecular Formula
C16H10Cl3N3O6
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)C(=O)CC(=O)/C=C/C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C16H10Cl3N3O6/c17-8-4-10(19)11(5-9(8)18)20-15(27)12(24)3-6(23)1-2-7-13(25)21-16(28)22-14(7)26/h1-2,4-5,7H,3H2,(H,20,27)(H2,21,22,25,26,28)/b2-1+
InChIKey
IWIVOMPOQUWQBO-OWOJBTEDSA-N
Compound name
(E)-2,4-dioxo-N-(2,4,5-trichlorophenyl)-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hex-5-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.96353 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.97081 185.6
[M+Na]+ 467.95275 193.3
[M-H]- 443.95625 186.0
[M+NH4]+ 462.99735 192.2
[M+K]+ 483.92669 186.5
[M+H-H2O]+ 427.96079 180.4
[M+HCOO]- 489.96173 185.8
[M+CH3COO]- 503.97738 223.9
[M+Na-2H]- 465.93820 181.3
[M]+ 444.96298 186.0
[M]- 444.96408 186.0
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.