CID 135541400

Chembl3962896

Structural Information

Molecular Formula
C18H16ClN3O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C(=N/OC)/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H16ClN3O2/c1-12-16(17(21-24-2)13-8-10-14(19)11-9-13)18(23)22(20-12)15-6-4-3-5-7-15/h3-11,20H,1-2H3/b21-17+
InChIKey
NNXWZZIZCROJQZ-HEHNFIMWSA-N
Compound name
4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.0931 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.100376 178.9
[M+Na]+ 364.082318 188.5
[M-H]- 340.085824 186.7
[M+NH4]+ 359.126923 191.9
[M+K]+ 380.056258 181.7
[M+H-H2O]+ 324.090360 169.3
[M+HCOO]- 386.091301 197.4
[M+CH3COO]- 400.106951 190.1
[M+Na-2H]- 362.067766 180.3
[M]+ 341.09255142 182.3
[M]- 341.09364858 182.3
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.