CID 3352

Fipronil

Structural Information

Molecular Formula
C12H4Cl2F6N4OS
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
InChIKey
ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1425
References

59267
Patents

435.93872 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.94600 180.9
[M+Na]+ 458.92794 194.3
[M-H]- 434.93144 177.6
[M+NH4]+ 453.97254 190.2
[M+K]+ 474.90188 187.3
[M+H-H2O]+ 418.93598 164.2
[M+HCOO]- 480.93692 178.3
[M+CH3COO]- 494.95257 230.6
[M+Na-2H]- 456.91339 176.8
[M]+ 435.93817 173.9
[M]- 435.93927 173.9
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.