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 175.3
[M+Na]+ 335.14785 182.1
[M-H]- 311.15135 180.9
[M+NH4]+ 330.19245 183.8
[M+K]+ 351.12179 179.0
[M+H-H2O]+ 295.15589 163.6
[M+HCOO]- 357.15683 187.7
[M+CH3COO]- 371.17248 184.5
[M+Na-2H]- 333.13330 177.8
[M]+ 312.15808 173.5
[M]- 312.15918 173.5
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.