CID 31113

Phenylbutazone calcium

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₂

SMILES

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O

InChI

InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3

InChIKey

PKYKNPLSFOKASK-UHFFFAOYSA-N

Compound name

4-butyl-5-hydroxy-1,2-diphenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 431
References: 27972
Patents: 308.15247 Da
Monoisotopic Mass: 4.9
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]+	309.15975	173.0
[M+Na]+	331.14169	182.0
[M-H]-	307.14519	179.5
[M+NH4]+	326.18629	186.3
[M+K]+	347.11563	175.7
[M+H-H2O]+	291.14973	163.4
[M+HCOO]-	353.15067	194.2
[M+CH3COO]-	367.16632	184.2
[M+Na-2H]-	329.12714	174.6
[M]+	308.15192	174.8
[M]-	308.15302	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe