CID 367876

Nsc638042

Structural Information

Molecular Formula
C23H18Cl2N2O3
SMILES
C1C(=NN(C1(C2=CC=CC=C2)O)C(=O)COC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H18Cl2N2O3/c24-18-8-6-16(7-9-18)21-14-23(29,17-4-2-1-3-5-17)27(26-21)22(28)15-30-20-12-10-19(25)11-13-20/h1-13,29H,14-15H2
InChIKey
ZZBKQACBUAMRNJ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-1-[3-(4-chlorophenyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.06946 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.07674 200.4
[M+Na]+ 463.05868 209.3
[M-H]- 439.06218 208.8
[M+NH4]+ 458.10328 210.7
[M+K]+ 479.03262 201.3
[M+H-H2O]+ 423.06672 189.8
[M+HCOO]- 485.06766 209.4
[M+CH3COO]- 499.08331 209.1
[M+Na-2H]- 461.04413 200.0
[M]+ 440.06891 204.2
[M]- 440.07001 204.2
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.