CID 23079075

Fipronil-tp rpa 200761

Structural Information

Molecular Formula
C12H5Cl2F6N3O3S
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C(=O)O)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H5Cl2F6N3O3S/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)8(6(22-23)10(24)25)27(26)12(18,19)20/h1-2H,21H2,(H,24,25)
InChIKey
OHWPIAZSHNMBAC-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9
Patents

454.9333 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.94058 190.4
[M+Na]+ 477.92252 193.7
[M+NH4]+ 472.96712 190.3
[M+K]+ 493.89646 191.9
[M-H]- 453.92602 182.9
[M+Na-2H]- 475.90797 188.9
[M]+ 454.93275 188.7
[M]- 454.93385 188.7
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