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]+ 342.10038 178.9
[M+Na]+ 364.08232 188.5
[M-H]- 340.08582 186.7
[M+NH4]+ 359.12692 191.9
[M+K]+ 380.05626 181.7
[M+H-H2O]+ 324.09036 169.3
[M+HCOO]- 386.09130 197.4
[M+CH3COO]- 400.10695 190.1
[M+Na-2H]- 362.06777 180.3
[M]+ 341.09255 182.3
[M]- 341.09365 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.