CID 135541407

Chembl3928139

Structural Information

Molecular Formula
C20H17Cl2N3O
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)Cl)C(=NC3CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H17Cl2N3O/c1-12-18(20(26)25(24-12)17-10-6-15(22)7-11-17)19(23-16-8-9-16)13-2-4-14(21)5-3-13/h2-7,10-11,16,24H,8-9H2,1H3
InChIKey
SNECRBIFWNGKBX-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-4-[C-(4-chlorophenyl)-N-cyclopropylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

385.07486 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08214 185.5
[M+Na]+ 408.06408 196.5
[M-H]- 384.06758 195.1
[M+NH4]+ 403.10868 192.6
[M+K]+ 424.03802 187.1
[M+H-H2O]+ 368.07212 176.4
[M+HCOO]- 430.07306 198.7
[M+CH3COO]- 444.08871 195.2
[M+Na-2H]- 406.04953 184.6
[M]+ 385.07431 190.5
[M]- 385.07541 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.