CID 162345267

Ns00133333

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O₂

SMILES

CN1C(=CC(=O)N1C2=CC=CC=C2Cl)CO

InChI

InChI=1S/C11H11ClN2O2/c1-13-8(7-15)6-11(16)14(13)10-5-3-2-4-9(10)12/h2-6,15H,7H2,1H3

InChIKey

KTPDRXUTLJXTEZ-UHFFFAOYSA-N

Compound name

2-(2-chlorophenyl)-5-(hydroxymethyl)-1-methylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.0509 Da
Monoisotopic Mass: 1.4
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]+	239.058176	148.6
[M+Na]+	261.040118	160.6
[M-H]-	237.043624	152.5
[M+NH4]+	256.084723	166.3
[M+K]+	277.014058	155.2
[M+H-H2O]+	221.048160	141.8
[M+HCOO]-	283.049101	166.5
[M+CH3COO]-	297.064751	187.4
[M+Na-2H]-	259.025566	151.8
[M]+	238.05035142	152.2
[M]-	238.05144858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.