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

1416
References

57461
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

literature stripe

Patent stripe

patents stripe