CID 92449

Einecs 260-258-7

Structural Information

Molecular Formula

C₂₀H₂₈N₂O₂

SMILES

CCCCCCCCCC(=O)C1=C(NN(C1=O)C2=CC=CC=C2)C

InChI

InChI=1S/C20H28N2O2/c1-3-4-5-6-7-8-12-15-18(23)19-16(2)21-22(20(19)24)17-13-10-9-11-14-17/h9-11,13-14,21H,3-8,12,15H2,1-2H3

InChIKey

MSUBVJBCMVEPII-UHFFFAOYSA-N

Compound name

4-decanoyl-5-methyl-2-phenyl-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4
Patents: 328.2151 Da
Monoisotopic Mass: 5.8
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]+	329.222376	182.2
[M+Na]+	351.204318	188.5
[M-H]-	327.207824	184.4
[M+NH4]+	346.248923	194.8
[M+K]+	367.178258	182.6
[M+H-H2O]+	311.212360	173.1
[M+HCOO]-	373.213301	200.9
[M+CH3COO]-	387.228951	209.4
[M+Na-2H]-	349.189766	180.7
[M]+	328.21455142	185.3
[M]-	328.21564858	185.3

Literature stripe

literature stripe

Patent stripe

patents stripe