CID 16639

Mofebutazone

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂

SMILES

CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2

InChI

InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)

InChIKey

REOJLIXKJWXUGB-UHFFFAOYSA-N

Compound name

4-butyl-1-phenylpyrazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 33
References: 21014
Patents: 232.12119 Da
Monoisotopic Mass: 2.7
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]+	233.12847	153.2
[M+Na]+	255.11041	161.0
[M-H]-	231.11391	155.9
[M+NH4]+	250.15501	169.7
[M+K]+	271.08435	156.6
[M+H-H2O]+	215.11845	145.4
[M+HCOO]-	277.11939	172.5
[M+CH3COO]-	291.13504	188.2
[M+Na-2H]-	253.09586	154.6
[M]+	232.12064	151.6
[M]-	232.12174	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe