CID 3083545

Fluazolate

Structural Information

Molecular Formula
C15H12BrClF4N2O2
SMILES
CC(C)OC(=O)C1=C(C=C(C(=C1)C2=NN(C(=C2Br)C(F)(F)F)C)F)Cl
InChI
InChI=1S/C15H12BrClF4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3
InChIKey
FKLQIONHGSFYJY-UHFFFAOYSA-N
Compound name
propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13857
Patents

441.97067 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.97795 199.7
[M+Na]+ 464.95989 200.3
[M+NH4]+ 460.00449 199.6
[M+K]+ 480.93383 201.3
[M-H]- 440.96339 194.4
[M+Na-2H]- 462.94534 197.6
[M]+ 441.97012 197.2
[M]- 441.97122 197.2
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