CID 135541398

Chembl3935447

Structural Information

Molecular Formula
C24H20ClN3O
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=NCC3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClN3O/c1-17-22(24(29)28(27-17)21-10-6-3-7-11-21)23(19-12-14-20(25)15-13-19)26-16-18-8-4-2-5-9-18/h2-15,27H,16H2,1H3
InChIKey
BKPZOGCVRBLYAS-UHFFFAOYSA-N
Compound name
4-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

401.1295 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13678 197.9
[M+Na]+ 424.11872 206.2
[M-H]- 400.12222 208.0
[M+NH4]+ 419.16332 207.7
[M+K]+ 440.09266 196.9
[M+H-H2O]+ 384.12676 186.3
[M+HCOO]- 446.12770 215.2
[M+CH3COO]- 460.14335 207.3
[M+Na-2H]- 422.10417 198.2
[M]+ 401.12895 199.4
[M]- 401.13005 199.4
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

No patent data available for this compound.