CID 3052982

9h-purine, 9-methyl-6-(4-piperonyl-1-piperazinyl)-, bis(methanesulfonate), dihydrate

Structural Information

Molecular Formula
C18H20N6O2
SMILES
CN1C=NC2=C1N=CN=C2N3CCN(CC3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C18H20N6O2/c1-22-11-21-16-17(22)19-10-20-18(16)24-6-4-23(5-7-24)9-13-2-3-14-15(8-13)26-12-25-14/h2-3,8,10-11H,4-7,9,12H2,1H3
InChIKey
AIJHCPJJYNGDOT-UHFFFAOYSA-N
Compound name
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16476 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17204 183.5
[M+Na]+ 375.15398 192.8
[M-H]- 351.15748 188.7
[M+NH4]+ 370.19858 190.6
[M+K]+ 391.12792 188.6
[M+H-H2O]+ 335.16202 171.5
[M+HCOO]- 397.16296 194.6
[M+CH3COO]- 411.17861 192.3
[M+Na-2H]- 373.13943 183.8
[M]+ 352.16421 184.5
[M]- 352.16531 184.5
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.