CID 9868408

O-1269

Structural Information

Molecular Formula
C22H22Cl3N3O
SMILES
CCCCCNC(=O)C1=NN(C(=C1C)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29)
InChIKey
JDBOTXIRNSWBCG-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

449.08286 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.09014 206.8
[M+Na]+ 472.07208 216.3
[M-H]- 448.07558 212.0
[M+NH4]+ 467.11668 216.6
[M+K]+ 488.04602 207.3
[M+H-H2O]+ 432.08012 197.3
[M+HCOO]- 494.08106 212.7
[M+CH3COO]- 508.09671 231.5
[M+Na-2H]- 470.05753 202.7
[M]+ 449.08231 213.0
[M]- 449.08341 213.0
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