CID 2155099

9h-purine, 6-(4-piperonyl-1-piperazinyl)-, dihydrochloride, hemihydrate

Structural Information

Molecular Formula
C17H18N6O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=C4NC=N5
InChI
InChI=1S/C17H18N6O2/c1-2-13-14(25-11-24-13)7-12(1)8-22-3-5-23(6-4-22)17-15-16(19-9-18-15)20-10-21-17/h1-2,7,9-10H,3-6,8,11H2,(H,18,19,20,21)
InChIKey
VODFSWQUANMLFB-UHFFFAOYSA-N
Compound name
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

338.1491 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15638 176.8
[M+Na]+ 361.13832 185.2
[M-H]- 337.14182 180.6
[M+NH4]+ 356.18292 183.6
[M+K]+ 377.11226 180.6
[M+H-H2O]+ 321.14636 165.1
[M+HCOO]- 383.14730 186.9
[M+CH3COO]- 397.16295 185.2
[M+Na-2H]- 359.12377 178.3
[M]+ 338.14855 175.5
[M]- 338.14965 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.