CID 3772396

439092-50-9

Structural Information

Molecular Formula
C14H12Br2Cl3N3O2
SMILES
CC(C)(C)C(=O)NC1=NN(C(=O)C1(Br)Br)C2=C(C=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C14H12Br2Cl3N3O2/c1-13(2,3)11(23)20-10-14(15,16)12(24)22(21-10)9-7(18)4-6(17)5-8(9)19/h4-5H,1-3H3,(H,20,21,23)
InChIKey
QQWIRUZBGPQNCB-UHFFFAOYSA-N
Compound name
N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.8362 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.84348 178.2
[M+Na]+ 539.82542 192.2
[M-H]- 515.82892 185.1
[M+NH4]+ 534.87002 193.1
[M+K]+ 555.79936 173.7
[M+H-H2O]+ 499.83346 186.3
[M+HCOO]- 561.83440 179.7
[M+CH3COO]- 575.85005 231.0
[M+Na-2H]- 537.81087 180.4
[M]+ 516.83565 214.0
[M]- 516.83675 214.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.