CID 135400202

3h-pyrazol-3-one, 5-[(2-chloro-5-nitrophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)-

Structural Information

Molecular Formula
C15H8Cl4N4O3
SMILES
C1C(=NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)NN(C1=O)C3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)
InChIKey
KONNKNHQEUEYPZ-UHFFFAOYSA-N
Compound name
5-(2-chloro-5-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

431.93506 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.94234 199.5
[M+Na]+ 454.92428 206.9
[M-H]- 430.92778 202.4
[M+NH4]+ 449.96888 207.9
[M+K]+ 470.89822 196.8
[M+H-H2O]+ 414.93232 195.9
[M+HCOO]- 476.93326 200.7
[M+CH3COO]- 490.94891 218.4
[M+Na-2H]- 452.90973 197.1
[M]+ 431.93451 198.5
[M]- 431.93561 198.5
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