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]+ 339.156376 176.8
[M+Na]+ 361.138318 185.2
[M-H]- 337.141824 180.6
[M+NH4]+ 356.182923 183.6
[M+K]+ 377.112258 180.6
[M+H-H2O]+ 321.146360 165.1
[M+HCOO]- 383.147301 186.9
[M+CH3COO]- 397.162951 185.2
[M+Na-2H]- 359.123766 178.3
[M]+ 338.14855142 175.5
[M]- 338.14964858 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.