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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 168.6
[M+Na]+ 336.14309 175.5
[M-H]- 312.14659 166.9
[M+NH4]+ 331.18769 175.3
[M+K]+ 352.11703 168.5
[M+H-H2O]+ 296.15113 149.7
[M+HCOO]- 358.15207 175.6
[M+CH3COO]- 372.16772 174.6
[M+Na-2H]- 334.12854 166.8
[M]+ 313.15332 157.9
[M]- 313.15442 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.