CID 198982

3601-73-8

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]+ 315.14516 173.4
[M+Na]+ 337.12710 187.3
[M+NH4]+ 332.17170 179.7
[M+K]+ 353.10104 183.3
[M-H]- 313.13060 178.9
[M+Na-2H]- 335.11255 178.7
[M]+ 314.13733 176.8
[M]- 314.13843 176.8
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.