CID 209542

Pyrimidine, 4-ethoxy-2-(4-piperonyl-1-piperazinyl)-, dihydrochloride

Structural Information

Molecular Formula
C18H22N4O3
SMILES
CCOC1=NC(=NC=C1)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H22N4O3/c1-2-23-17-5-6-19-18(20-17)22-9-7-21(8-10-22)12-14-3-4-15-16(11-14)25-13-24-15/h3-6,11H,2,7-10,12-13H2,1H3
InChIKey
FABNEMNWRARVCY-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxypyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1692 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17648 182.0
[M+Na]+ 365.15842 188.1
[M-H]- 341.16192 187.5
[M+NH4]+ 360.20302 189.1
[M+K]+ 381.13236 185.5
[M+H-H2O]+ 325.16646 170.0
[M+HCOO]- 387.16740 194.1
[M+CH3COO]- 401.18305 190.6
[M+Na-2H]- 363.14387 184.1
[M]+ 342.16865 181.9
[M]- 342.16975 181.9
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.