CID 270746

3-amino-1-(2,4,6-trichlorophenyl)-2-pyrazolin-5-one

Structural Information

Molecular Formula
C9H6Cl3N3O
SMILES
C1C(=NN(C1=O)C2=C(C=C(C=C2Cl)Cl)Cl)N
InChI
InChI=1S/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14)
InChIKey
FOGGKKWSFIESMZ-UHFFFAOYSA-N
Compound name
5-amino-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

45
Patents

276.95764 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.96492 157.1
[M+Na]+ 299.94686 169.2
[M-H]- 275.95036 159.6
[M+NH4]+ 294.99146 173.5
[M+K]+ 315.92080 162.5
[M+H-H2O]+ 259.95490 150.8
[M+HCOO]- 321.95584 164.8
[M+CH3COO]- 335.97149 168.6
[M+Na-2H]- 297.93231 157.2
[M]+ 276.95709 158.4
[M]- 276.95819 158.4
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