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
2-(2-chlorophenyl)-5-(2,4-dichloro-5-fluorophenyl)pyrazole-3-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]+ 384.97081 178.0
[M+Na]+ 406.95275 190.4
[M-H]- 382.95625 181.9
[M+NH4]+ 401.99735 189.9
[M+K]+ 422.92669 182.2
[M+H-H2O]+ 366.96079 169.5
[M+HCOO]- 428.96173 182.8
[M+CH3COO]- 442.97738 188.0
[M+Na-2H]- 404.93820 176.0
[M]+ 383.96298 181.8
[M]- 383.96408 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.