CID 12199811

1-benzyl-1h-pyrazol-3(2h)-one

Structural Information

Molecular Formula

C₁₀H₁₀N₂O

SMILES

C1=CC=C(C=C1)CN2C=CC(=O)N2

InChI

InChI=1S/C10H10N2O/c13-10-6-7-12(11-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)

InChIKey

GDYVSJJYOYUODR-UHFFFAOYSA-N

Compound name

2-benzyl-1H-pyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 174.07932 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]+	175.08660	136.4
[M+Na]+	197.06854	150.0
[M+NH4]+	192.11314	144.5
[M+K]+	213.04248	145.0
[M-H]-	173.07204	138.7
[M+Na-2H]-	195.05399	144.9
[M]+	174.07877	138.9
[M]-	174.07987	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe