CID 15456945

5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfonyl-1h-pyrazole-3-carboxylic acid amide

Structural Information

Molecular Formula
C12H6Cl2F6N4O3S
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C(=O)N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H6Cl2F6N4O3S/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)8(6(23-24)10(22)25)28(26,27)12(18,19)20/h1-2H,21H2,(H2,22,25)
InChIKey
WFYDBXJSQSXVDE-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

21
Patents

469.94418 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.95146 188.6
[M+Na]+ 492.93340 200.9
[M-H]- 468.93690 186.2
[M+NH4]+ 487.97800 197.4
[M+K]+ 508.90734 193.3
[M+H-H2O]+ 452.94144 178.7
[M+HCOO]- 514.94238 187.3
[M+CH3COO]- 528.95803 229.6
[M+Na-2H]- 490.91885 186.4
[M]+ 469.94363 186.2
[M]- 469.94473 186.2
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