CID 4781

Phenylbutazone

Structural Information

Molecular Formula
C19H20N2O2
SMILES
CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
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/h4-13,17H,2-3,14H2,1H3
InChIKey
VYMDGNCVAMGZFE-UHFFFAOYSA-N
Compound name
4-butyl-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

6373
References

95455
Patents

308.15247 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.15975 173.8
[M+Na]+ 331.14169 181.5
[M-H]- 307.14519 180.9
[M+NH4]+ 326.18629 187.5
[M+K]+ 347.11563 175.9
[M+H-H2O]+ 291.14973 163.9
[M+HCOO]- 353.15067 193.8
[M+CH3COO]- 367.16632 205.8
[M+Na-2H]- 329.12714 173.9
[M]+ 308.15192 173.9
[M]- 308.15302 173.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.