CID 3824

Kebuzone

Structural Information

Molecular Formula
C19H18N2O3
SMILES
CC(=O)CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3
InChIKey
LGYTZKPVOAIUKX-UHFFFAOYSA-N
Compound name
4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

28
References

4320
Patents

322.13174 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13902 175.5
[M+Na]+ 345.12096 182.9
[M-H]- 321.12446 182.7
[M+NH4]+ 340.16556 188.3
[M+K]+ 361.09490 177.9
[M+H-H2O]+ 305.12900 165.7
[M+HCOO]- 367.12994 194.9
[M+CH3COO]- 381.14559 208.1
[M+Na-2H]- 343.10641 174.6
[M]+ 322.13119 175.7
[M]- 322.13229 175.7
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