CID 210556

5-chloro-2-(4-piperonyl-1-piperazinyl)pyrimidine

Structural Information

Molecular Formula
C16H17ClN4O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=C(C=N4)Cl
InChI
InChI=1S/C16H17ClN4O2/c17-13-8-18-16(19-9-13)21-5-3-20(4-6-21)10-12-1-2-14-15(7-12)23-11-22-14/h1-2,7-9H,3-6,10-11H2
InChIKey
GYKNVUWCJGYKFU-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.104 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11128 176.4
[M+Na]+ 355.09322 192.1
[M+NH4]+ 350.13782 184.1
[M+K]+ 371.06716 186.4
[M-H]- 331.09672 183.1
[M+Na-2H]- 353.07867 182.8
[M]+ 332.10345 180.8
[M]- 332.10455 180.8
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.