CID 11356026

76205-19-1

Structural Information

Molecular Formula

C₉H₇ClN₂O

SMILES

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

InChI

InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-6H,(H,11,13)

InChIKey

DRENHOMDLNJDOG-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-1H-pyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 291
Patents: 194.02469 Da
Monoisotopic Mass: 2.1
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]+	195.03197	136.9
[M+Na]+	217.01391	148.0
[M-H]-	193.01741	140.2
[M+NH4]+	212.05851	155.7
[M+K]+	232.98785	142.5
[M+H-H2O]+	177.02195	129.9
[M+HCOO]-	239.02289	155.2
[M+CH3COO]-	253.03854	150.5
[M+Na-2H]-	214.99936	142.5
[M]+	194.02414	137.5
[M]-	194.02524	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe