CID 24881103

Chembl2337206

Structural Information

Molecular Formula
C24H23Cl3N2O
SMILES
CC1=C(N(N=C1C(=O)CC2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H23Cl3N2O/c1-15-23(22(30)13-16-5-3-2-4-6-16)28-29(21-12-11-19(26)14-20(21)27)24(15)17-7-9-18(25)10-8-17/h7-12,14,16H,2-6,13H2,1H3
InChIKey
XMPCPPFFIBUKLW-UHFFFAOYSA-N
Compound name
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

460.0876 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.09488 209.7
[M+Na]+ 483.07682 217.4
[M-H]- 459.08032 216.8
[M+NH4]+ 478.12142 218.4
[M+K]+ 499.05076 208.3
[M+H-H2O]+ 443.08486 198.7
[M+HCOO]- 505.08580 210.9
[M+CH3COO]- 519.10145 216.5
[M+Na-2H]- 481.06227 203.1
[M]+ 460.08705 210.9
[M]- 460.08815 210.9
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

patents stripe