CID 9953940

Fipronil sulfide

Structural Information

Molecular Formula
C12H4Cl2F6N4S
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
InChIKey
FQXWEKADCSXYOC-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

519
Patents

419.9438 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.95108 178.4
[M+Na]+ 442.93302 192.1
[M-H]- 418.93652 174.9
[M+NH4]+ 437.97762 188.4
[M+K]+ 458.90696 184.6
[M+H-H2O]+ 402.94106 161.4
[M+HCOO]- 464.94200 176.3
[M+CH3COO]- 478.95765 228.7
[M+Na-2H]- 440.91847 174.9
[M]+ 419.94325 171.2
[M]- 419.94435 171.2
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.