CID 101102

4-hydroxyphenylbutazone

Structural Information

Molecular Formula
C19H20N2O3
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C19H20N2O3/c1-2-3-14-19(24)17(22)20(15-10-6-4-7-11-15)21(18(19)23)16-12-8-5-9-13-16/h4-13,24H,2-3,14H2,1H3
InChIKey
VTEBWXHYBNAYKI-UHFFFAOYSA-N
Compound name
4-butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

324.1474 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15468 176.2
[M+Na]+ 347.13662 184.3
[M-H]- 323.14012 182.4
[M+NH4]+ 342.18122 190.6
[M+K]+ 363.11056 178.9
[M+H-H2O]+ 307.14466 167.0
[M+HCOO]- 369.14560 195.0
[M+CH3COO]- 383.16125 205.0
[M+Na-2H]- 345.12207 177.3
[M]+ 324.14685 176.3
[M]- 324.14795 176.3
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