CID 146155733

168685-72-1

Structural Information

Molecular Formula
C13H9Cl2F6N3S
SMILES
CC1=NN(C(=C1SCC(F)(F)F)N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl
InChI
InChI=1S/C13H9Cl2F6N3S/c1-5-10(25-4-12(16,17)18)11(22)24(23-5)9-7(14)2-6(3-8(9)15)13(19,20)21/h2-3H,4,22H2,1H3
InChIKey
DGIDOMIXLSAYOB-UHFFFAOYSA-N
Compound name
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)pyrazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.97983 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.98711 181.9
[M+Na]+ 445.96905 195.1
[M-H]- 421.97255 179.1
[M+NH4]+ 441.01365 193.7
[M+K]+ 461.94299 186.1
[M+H-H2O]+ 405.97709 171.1
[M+HCOO]- 467.97803 181.1
[M+CH3COO]- 481.99368 222.6
[M+Na-2H]- 443.95450 177.8
[M]+ 422.97928 180.5
[M]- 422.98038 180.5
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.