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
2
Annotation Hits

1
References

14795
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 187.9
[M+Na]+ 464.95989 203.2
[M-H]- 440.96339 191.2
[M+NH4]+ 460.00449 202.3
[M+K]+ 480.93383 189.0
[M+H-H2O]+ 424.96793 184.1
[M+HCOO]- 486.96887 196.5
[M+CH3COO]- 500.98452 223.2
[M+Na-2H]- 462.94534 185.8
[M]+ 441.97012 207.6
[M]- 441.97122 207.6
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