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 177.7
[M+Na]+ 355.09322 185.3
[M-H]- 331.09672 182.9
[M+NH4]+ 350.13782 186.0
[M+K]+ 371.06716 181.3
[M+H-H2O]+ 315.10126 165.8
[M+HCOO]- 377.10220 185.4
[M+CH3COO]- 391.11785 186.6
[M+Na-2H]- 353.07867 179.9
[M]+ 332.10345 177.5
[M]- 332.10455 177.5
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.