CID 135400175

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

Structural Information

Molecular Formula
C15H9Cl3N4O3
SMILES
C1C(=NC2=CC=C(C=C2)[N+](=O)[O-])NN(C1=O)C3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C15H9Cl3N4O3/c16-8-5-11(17)15(12(18)6-8)21-14(23)7-13(20-21)19-9-1-3-10(4-2-9)22(24)25/h1-6H,7H2,(H,19,20)
InChIKey
NTDRZJLMIOFNLK-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

55
Patents

397.97403 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.98131 191.4
[M+Na]+ 420.96325 199.1
[M-H]- 396.96675 196.3
[M+NH4]+ 416.00785 201.3
[M+K]+ 436.93719 188.3
[M+H-H2O]+ 380.97129 187.5
[M+HCOO]- 442.97223 198.5
[M+CH3COO]- 456.98788 212.4
[M+Na-2H]- 418.94870 191.4
[M]+ 397.97348 190.8
[M]- 397.97458 190.8
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