CID 21853471

60578-85-0

Structural Information

Molecular Formula

C₉H₇ClN₂O

SMILES

C1C(=NNC1=O)C2=CC=CC=C2Cl

InChI

InChI=1S/C9H7ClN2O/c10-7-4-2-1-3-6(7)8-5-9(13)12-11-8/h1-4H,5H2,(H,12,13)

InChIKey

TURUDVSRNJSJPC-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)-1,4-dihydropyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 194.02469 Da
Monoisotopic Mass: 1.8
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]+	195.031966	138.3
[M+Na]+	217.013908	148.4
[M-H]-	193.017414	141.2
[M+NH4]+	212.058513	157.0
[M+K]+	232.987848	143.1
[M+H-H2O]+	177.021950	131.3
[M+HCOO]-	239.022891	155.2
[M+CH3COO]-	253.038541	151.4
[M+Na-2H]-	214.999356	142.9
[M]+	194.02414142	137.5
[M]-	194.02523858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe