CID 3861387

618102-16-2

Structural Information

Molecular Formula

C₁₇H₁₂ClFN₂O₂

SMILES

CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C17H12ClFN2O2/c1-10-2-4-11(5-3-10)15-9-16(17(22)23)21(20-15)12-6-7-14(19)13(18)8-12/h2-9H,1H3,(H,22,23)

InChIKey

RRFLWZIATTXXTA-UHFFFAOYSA-N

Compound name

1-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 330.05713 Da
Monoisotopic Mass: 4.5
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]+	331.064406	172.4
[M+Na]+	353.046348	183.7
[M-H]-	329.049854	178.1
[M+NH4]+	348.090953	185.8
[M+K]+	369.020288	176.4
[M+H-H2O]+	313.054390	162.9
[M+HCOO]-	375.055331	187.6
[M+CH3COO]-	389.070981	183.8
[M+Na-2H]-	351.031796	172.2
[M]+	330.05658142	174.6
[M]-	330.05767858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.