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
4
Annotation Hits

0
References

6
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 185.4
[M+Na]+ 493.91742 197.9
[M-H]- 469.92092 182.3
[M+NH4]+ 488.96202 194.0
[M+K]+ 509.89136 190.6
[M+H-H2O]+ 453.92546 176.1
[M+HCOO]- 515.92640 182.6
[M+CH3COO]- 529.94205 225.0
[M+Na-2H]- 491.90287 183.7
[M]+ 470.92765 184.3
[M]- 470.92875 184.3
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

No patent data available for this compound.