CID 3455089

618382-99-3

Structural Information

Molecular Formula
C16H8Cl3FN2O2
SMILES
C1=CC=C(C(=C1)N2C(=CC(=N2)C3=CC(=C(C=C3Cl)Cl)F)C(=O)O)Cl
InChI
InChI=1S/C16H8Cl3FN2O2/c17-9-3-1-2-4-14(9)22-15(16(23)24)7-13(21-22)8-5-12(20)11(19)6-10(8)18/h1-7H,(H,23,24)
InChIKey
CDOZGROUQZFELR-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.96353 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.970806 178.0
[M+Na]+ 406.952748 190.4
[M-H]- 382.956254 181.9
[M+NH4]+ 401.997353 189.9
[M+K]+ 422.926688 182.2
[M+H-H2O]+ 366.960790 169.5
[M+HCOO]- 428.961731 182.8
[M+CH3COO]- 442.977381 188.0
[M+Na-2H]- 404.938196 176.0
[M]+ 383.96298142 181.8
[M]- 383.96407858 181.8
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.