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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.15975 174.6
[M+Na]+ 331.14169 190.1
[M+NH4]+ 326.18629 181.9
[M+K]+ 347.11563 183.5
[M-H]- 307.14519 179.3
[M+Na-2H]- 329.12714 183.7
[M]+ 308.15192 178.2
[M]- 308.15302 178.2
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

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