CID 11201384

168685-71-0

Structural Information

Molecular Formula
C13H6Cl2F6N4S
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SCC(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C13H6Cl2F6N4S/c14-6-1-5(13(19,20)21)2-7(15)9(6)25-11(23)10(8(3-22)24-25)26-4-12(16,17)18/h1-2H,4,23H2
InChIKey
AJHJADVQTKSNER-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

433.95944 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.96672 182.1
[M+Na]+ 456.94866 195.5
[M-H]- 432.95216 178.5
[M+NH4]+ 451.99326 191.6
[M+K]+ 472.92260 187.7
[M+H-H2O]+ 416.95670 164.9
[M+HCOO]- 478.95764 179.7
[M+CH3COO]- 492.97329 231.3
[M+Na-2H]- 454.93411 178.2
[M]+ 433.95889 175.3
[M]- 433.95999 175.3
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

patents stripe