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
4
Annotation Hits

0
References

8
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 180.5
[M+Na]+ 477.92252 192.7
[M-H]- 453.92602 177.1
[M+NH4]+ 472.96712 189.9
[M+K]+ 493.89646 185.2
[M+H-H2O]+ 437.93056 171.0
[M+HCOO]- 499.93150 177.9
[M+CH3COO]- 513.94715 223.9
[M+Na-2H]- 475.90797 176.3
[M]+ 454.93275 179.0
[M]- 454.93385 179.0
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.