CID 10704295

138907-80-9

Structural Information

Molecular Formula

C₁₀H₇ClN₂O₂

SMILES

C1=CC(=CC=C1N2C=C(C=N2)C(=O)O)Cl

InChI

InChI=1S/C10H7ClN2O2/c11-8-1-3-9(4-2-8)13-6-7(5-12-13)10(14)15/h1-6H,(H,14,15)

InChIKey

PBSAOBJMSYDULI-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 56
Patents: 222.0196 Da
Monoisotopic Mass: 2.0
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]+	223.026876	143.7
[M+Na]+	245.008818	154.0
[M-H]-	221.012324	147.1
[M+NH4]+	240.053423	161.2
[M+K]+	260.982758	149.3
[M+H-H2O]+	205.016860	136.6
[M+HCOO]-	267.017801	161.0
[M+CH3COO]-	281.033451	182.8
[M+Na-2H]-	242.994266	147.7
[M]+	222.01905142	145.5
[M]-	222.02014858	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe