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
3
Annotation Hits

431
References

30517
Patents

308.15247 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.159746 173.0
[M+Na]+ 331.141688 182.0
[M-H]- 307.145194 179.5
[M+NH4]+ 326.186293 186.3
[M+K]+ 347.115628 175.7
[M+H-H2O]+ 291.149730 163.4
[M+HCOO]- 353.150671 194.2
[M+CH3COO]- 367.166321 184.2
[M+Na-2H]- 329.127136 174.6
[M]+ 308.15192142 174.8
[M]- 308.15301858 174.8
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