CID 23079074

Schembl18423820

Structural Information

Molecular Formula
C12H5Cl2F6N3O4S
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C(=O)O)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H5Cl2F6N3O4S/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)8(6(22-23)10(24)25)28(26,27)12(18,19)20/h1-2H,21H2,(H,24,25)
InChIKey
XCVWAYYMOBHADX-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

470.9282 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.93548 195.2
[M+Na]+ 493.91742 198.1
[M+NH4]+ 488.96202 194.5
[M+K]+ 509.89136 196.7
[M-H]- 469.92092 187.0
[M+Na-2H]- 491.90287 193.3
[M]+ 470.92765 193.3
[M]- 470.92875 193.3
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