CID 71917

Pipebuzone

Structural Information

Molecular Formula
C25H32N4O2
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CN4CCN(CC4)C
InChI
InChI=1S/C25H32N4O2/c1-3-4-15-25(20-27-18-16-26(2)17-19-27)23(30)28(21-11-7-5-8-12-21)29(24(25)31)22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3
InChIKey
XGNKHIPCARGLGS-UHFFFAOYSA-N
Compound name
4-butyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3130
Patents

420.25253 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.259806 206.8
[M+Na]+ 443.241748 211.7
[M-H]- 419.245254 213.0
[M+NH4]+ 438.286353 214.3
[M+K]+ 459.215688 204.7
[M+H-H2O]+ 403.249790 193.3
[M+HCOO]- 465.250731 218.8
[M+CH3COO]- 479.266381 213.3
[M+Na-2H]- 441.227196 203.0
[M]+ 420.25198142 203.4
[M]- 420.25307858 203.4
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