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: 12
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]+	175.086596	135.4
[M+Na]+	197.068538	143.9
[M-H]-	173.072044	139.5
[M+NH4]+	192.113143	154.6
[M+K]+	213.042478	141.1
[M+H-H2O]+	157.076580	127.4
[M+HCOO]-	219.077521	158.3
[M+CH3COO]-	233.093171	177.9
[M+Na-2H]-	195.053986	141.3
[M]+	174.07877142	134.6
[M]-	174.07986858	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe