CID 212703

3,5-pyrazolidinedione, 1,2-diphenyl-4-((4-methyl-1-piperazinyl)methylene)-

Structural Information

Molecular Formula

C₂₁H₂₂N₄O₂

SMILES

CN1CCN(CC1)C=C2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H22N4O2/c1-22-12-14-23(15-13-22)16-19-20(26)24(17-8-4-2-5-9-17)25(21(19)27)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3

InChIKey

FXDPHHXNQWOMJU-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperazin-1-yl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 362.1743 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	363.181576	190.9
[M+Na]+	385.163518	197.0
[M-H]-	361.167024	197.6
[M+NH4]+	380.208123	198.7
[M+K]+	401.137458	189.7
[M+H-H2O]+	345.171560	178.0
[M+HCOO]-	407.172501	204.3
[M+CH3COO]-	421.188151	198.7
[M+Na-2H]-	383.148966	187.8
[M]+	362.17375142	185.1
[M]-	362.17484858	185.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.