CID 9930667

Ethiprole

Structural Information

Molecular Formula
C13H9Cl2F3N4OS
SMILES
CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
InChI
InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
InChIKey
FNELVJVBIYMIMC-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27
References

29196
Patents

395.98264 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.989916 182.0
[M+Na]+ 418.971858 195.3
[M-H]- 394.975364 182.0
[M+NH4]+ 414.016463 193.1
[M+K]+ 434.945798 188.2
[M+H-H2O]+ 378.979900 167.1
[M+HCOO]- 440.980841 183.0
[M+CH3COO]- 454.996491 226.3
[M+Na-2H]- 416.957306 177.6
[M]+ 395.98209142 179.0
[M]- 395.98318858 179.0
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