CID 165363563

Dechlorofipronil

Structural Information

Molecular Formula
C12H5ClF6N4OS
SMILES
C1=CC(=C(C=C1C(F)(F)F)Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N
InChI
InChI=1S/C12H5ClF6N4OS/c13-6-3-5(11(14,15)16)1-2-8(6)23-10(21)9(7(4-20)22-23)25(24)12(17,18)19/h1-3H,21H2
InChIKey
QVUOGBJCXYCJBA-UHFFFAOYSA-N
Compound name
5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

401.9777 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.98498 177.1
[M+Na]+ 424.96692 189.7
[M-H]- 400.97042 173.9
[M+NH4]+ 420.01152 186.9
[M+K]+ 440.94086 183.6
[M+H-H2O]+ 384.97496 159.4
[M+HCOO]- 446.97590 178.8
[M+CH3COO]- 460.99155 226.2
[M+Na-2H]- 422.95237 174.0
[M]+ 401.97715 168.6
[M]- 401.97825 168.6
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.