CID 14100659

1-benzyl-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula

C₁₀H₁₀N₂O

SMILES

C1C=NN(C1=O)CC2=CC=CC=C2

InChI

InChI=1S/C10H10N2O/c13-10-6-7-11-12(10)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2

InChIKey

XJAUHTBASOUGHV-UHFFFAOYSA-N

Compound name

2-benzyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 174.07932 Da
Monoisotopic Mass: 0.9
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]+	175.08660	135.4
[M+Na]+	197.06854	143.9
[M-H]-	173.07204	139.5
[M+NH4]+	192.11314	154.6
[M+K]+	213.04248	141.1
[M+H-H2O]+	157.07658	127.4
[M+HCOO]-	219.07752	158.3
[M+CH3COO]-	233.09317	177.9
[M+Na-2H]-	195.05399	141.3
[M]+	174.07877	134.6
[M]-	174.07987	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe