CID 3672814

1-(2-chlorophenyl)-3-(4-fluorophenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₀ClFN₂O₂

SMILES

C1=CC=C(C(=C1)N2C(=CC(=N2)C3=CC=C(C=C3)F)C(=O)O)Cl

InChI

InChI=1S/C16H10ClFN2O2/c17-12-3-1-2-4-14(12)20-15(16(21)22)9-13(19-20)10-5-7-11(18)8-6-10/h1-9H,(H,21,22)

InChIKey

OXPRZRNKXURFLN-UHFFFAOYSA-N

Compound name

1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.04147 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.048746	167.8
[M+Na]+	339.030688	178.6
[M-H]-	315.034194	173.2
[M+NH4]+	334.075293	181.4
[M+K]+	355.004628	171.5
[M+H-H2O]+	299.038730	158.2
[M+HCOO]-	361.039671	183.3
[M+CH3COO]-	375.055321	179.2
[M+Na-2H]-	337.016136	168.9
[M]+	316.04092142	169.2
[M]-	316.04201858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.