CID 198982

4-pyrimidinol, 2-(4-piperonyl-1-piperazinyl)-

Structural Information

Molecular Formula
C16H18N4O3
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC(=O)N4
InChI
InChI=1S/C16H18N4O3/c21-15-3-4-17-16(18-15)20-7-5-19(6-8-20)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2,(H,17,18,21)
InChIKey
AULQVXZKKOEICL-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.13788 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.145156 173.1
[M+Na]+ 337.127098 180.0
[M-H]- 313.130604 177.7
[M+NH4]+ 332.171703 180.7
[M+K]+ 353.101038 176.4
[M+H-H2O]+ 297.135140 161.9
[M+HCOO]- 359.136081 184.7
[M+CH3COO]- 373.151731 182.0
[M+Na-2H]- 335.112546 175.9
[M]+ 314.13733142 170.1
[M]- 314.13842858 170.1
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.