CID 199143

Pyrimidine, 4-(methylamino)-2-(4-piperonyl-1-piperazinyl)-, dimethanesulfonate, hydrate

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CNC1=NC(=NC=C1)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H21N5O2/c1-18-16-4-5-19-17(20-16)22-8-6-21(7-9-22)11-13-2-3-14-15(10-13)24-12-23-14/h2-5,10H,6-9,11-12H2,1H3,(H,18,19,20)
InChIKey
OWBBEVMPAWZUTI-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.16953 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 178.7
[M+Na]+ 350.15875 192.0
[M+NH4]+ 345.20335 185.4
[M+K]+ 366.13269 187.5
[M-H]- 326.16225 185.6
[M+Na-2H]- 348.14420 184.5
[M]+ 327.16898 182.4
[M]- 327.17008 182.4
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.