CID 3865057

568555-62-4

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O

SMILES

CC1=NN(C(=O)C1)CC2=CC=CC=C2Cl

InChI

InChI=1S/C11H11ClN2O/c1-8-6-11(15)14(13-8)7-9-4-2-3-5-10(9)12/h2-5H,6-7H2,1H3

InChIKey

BKIIPXRIUNXZCC-UHFFFAOYSA-N

Compound name

2-[(2-chlorophenyl)methyl]-5-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 222.05598 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]+	223.06326	146.8
[M+Na]+	245.04520	157.4
[M-H]-	221.04870	151.2
[M+NH4]+	240.08980	165.4
[M+K]+	261.01914	152.5
[M+H-H2O]+	205.05324	139.4
[M+HCOO]-	267.05418	164.5
[M+CH3COO]-	281.06983	187.0
[M+Na-2H]-	243.03065	150.1
[M]+	222.05543	148.9
[M]-	222.05653	148.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.