CID 135541404

Chembl3961853

Structural Information

Molecular Formula
C18H15Cl2N3O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)Cl)/C(=N/OC)/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H15Cl2N3O2/c1-11-16(17(22-25-2)12-3-5-13(19)6-4-12)18(24)23(21-11)15-9-7-14(20)8-10-15/h3-10,21H,1-2H3/b22-17+
InChIKey
ZESJZDLLUJVWLF-OQKWZONESA-N
Compound name
2-(4-chlorophenyl)-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

375.05414 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.06142 185.4
[M+Na]+ 398.04336 196.2
[M-H]- 374.04686 192.7
[M+NH4]+ 393.08796 197.8
[M+K]+ 414.01730 188.5
[M+H-H2O]+ 358.05140 176.3
[M+HCOO]- 420.05234 198.7
[M+CH3COO]- 434.06799 196.1
[M+Na-2H]- 396.02881 185.3
[M]+ 375.05359 190.5
[M]- 375.05469 190.5
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.