CID 198988

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

Structural Information

Molecular Formula
C17H20N4O2
SMILES
CC1=NC(=NC=C1)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H20N4O2/c1-13-4-5-18-17(19-13)21-8-6-20(7-9-21)11-14-2-3-15-16(10-14)23-12-22-15/h2-5,10H,6-9,11-12H2,1H3
InChIKey
WDZAZVAJLVIBJH-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.15863 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16591 174.8
[M+Na]+ 335.14785 189.5
[M+NH4]+ 330.19245 182.1
[M+K]+ 351.12179 184.5
[M-H]- 311.15135 181.5
[M+Na-2H]- 333.13330 181.0
[M]+ 312.15808 178.8
[M]- 312.15918 178.8
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.