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

92263
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

literature stripe

Patent stripe

patents stripe