CID 3078139

Fipronil sulfone

Structural Information

Molecular Formula
C12H4Cl2F6N4O2S
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2
InChIKey
LGHZJDKSVUTELU-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

40
References

317
Patents

451.93362 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.94090 188.8
[M+Na]+ 474.92284 202.3
[M-H]- 450.92634 185.8
[M+NH4]+ 469.96744 197.3
[M+K]+ 490.89678 195.8
[M+H-H2O]+ 434.93088 172.2
[M+HCOO]- 496.93182 185.9
[M+CH3COO]- 510.94747 231.6
[M+Na-2H]- 472.90829 186.4
[M]+ 451.93307 182.0
[M]- 451.93417 182.0
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.