CID 135541397

Chembl3973842

Structural Information

Molecular Formula
C24H20ClN3O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C(=N/OCC3=CC=CC=C3)/C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClN3O2/c1-17-22(24(29)28(26-17)21-10-6-3-7-11-21)23(19-12-14-20(25)15-13-19)27-30-16-18-8-4-2-5-9-18/h2-15,26H,16H2,1H3/b27-23+
InChIKey
OBRVKCJOCFDIKB-SLEBQGDGSA-N
Compound name
4-[(E)-C-(4-chlorophenyl)-N-phenylmethoxycarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

417.1244 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13168 200.5
[M+Na]+ 440.11362 208.5
[M-H]- 416.11712 210.7
[M+NH4]+ 435.15822 209.5
[M+K]+ 456.08756 200.0
[M+H-H2O]+ 400.12166 188.7
[M+HCOO]- 462.12260 217.9
[M+CH3COO]- 476.13825 209.7
[M+Na-2H]- 438.09907 201.0
[M]+ 417.12385 203.3
[M]- 417.12495 203.3
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

No patent data available for this compound.