CID 3077834

135705-03-2

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₂

SMILES

C1CC(=O)N(C1=O)CC#CCN2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C16H19N5O2/c22-14-4-5-15(23)21(14)9-2-1-8-19-10-12-20(13-11-19)16-17-6-3-7-18-16/h3,6-7H,4-5,8-13H2

InChIKey

JYZDVMAKJSAKIG-UHFFFAOYSA-N

Compound name

1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 313.15387 Da
Monoisotopic Mass: -0.5
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]+	314.161146	168.6
[M+Na]+	336.143088	175.5
[M-H]-	312.146594	166.9
[M+NH4]+	331.187693	175.3
[M+K]+	352.117028	168.5
[M+H-H2O]+	296.151130	149.7
[M+HCOO]-	358.152071	175.6
[M+CH3COO]-	372.167721	174.6
[M+Na-2H]-	334.128536	166.8
[M]+	313.15332142	157.9
[M]-	313.15441858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.