CID 3725554

3-(2,4-dichloro-5-fluorophenyl)-1-phenyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C16H9Cl2FN2O2
SMILES
C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC(=C(C=C3Cl)Cl)F)C(=O)O
InChI
InChI=1S/C16H9Cl2FN2O2/c17-11-7-12(18)13(19)6-10(11)14-8-15(16(22)23)21(20-14)9-4-2-1-3-5-9/h1-8H,(H,22,23)
InChIKey
SEZSUXCCZUQKTQ-UHFFFAOYSA-N
Compound name
5-(2,4-dichloro-5-fluorophenyl)-2-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0025 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.00978 173.1
[M+Na]+ 372.99172 185.0
[M-H]- 348.99522 178.0
[M+NH4]+ 368.03632 186.1
[M+K]+ 388.96566 177.0
[M+H-H2O]+ 332.99976 164.0
[M+HCOO]- 395.00070 183.4
[M+CH3COO]- 409.01635 184.0
[M+Na-2H]- 370.97717 172.7
[M]+ 350.00195 176.2
[M]- 350.00305 176.2
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.