CID 4962897

863669-02-7

Structural Information

Molecular Formula

C₂₀H₁₄ClN₃O₂

SMILES

C1=CC=C(C=C1)C2=NC3=C(C=NN3CC4=CC=C(C=C4)Cl)C(=C2)C(=O)O

InChI

InChI=1S/C20H14ClN3O2/c21-15-8-6-13(7-9-15)12-24-19-17(11-22-24)16(20(25)26)10-18(23-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,25,26)

InChIKey

NKVVZGCELFOGBD-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 363.07745 Da
Monoisotopic Mass: 4.2
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]+	364.084726	183.7
[M+Na]+	386.066668	194.7
[M-H]-	362.070174	189.9
[M+NH4]+	381.111273	194.7
[M+K]+	402.040608	186.4
[M+H-H2O]+	346.074710	173.1
[M+HCOO]-	408.075651	198.3
[M+CH3COO]-	422.091301	194.0
[M+Na-2H]-	384.052116	186.9
[M]+	363.07690142	188.0
[M]-	363.07799858	188.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.