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

340
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

literature stripe

Patent stripe

patents stripe