CID 86613234

Schembl3821846

Structural Information

Molecular Formula
C12H6Cl2F6N4OS
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C(=O)N)SC(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H6Cl2F6N4OS/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)8(26-12(18,19)20)6(23-24)10(22)25/h1-2H,21H2,(H2,22,25)
InChIKey
QXHCEOVBKDEMKO-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

437.95435 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.96163 186.6
[M+Na]+ 460.94357 190.2
[M+NH4]+ 455.98817 187.3
[M+K]+ 476.91751 187.5
[M-H]- 436.94707 180.4
[M+Na-2H]- 458.92902 185.9
[M]+ 437.95380 185.4
[M]- 437.95490 185.4
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