CID 212794

6-(4-(o-methoxyphenyl)-1-piperazinyl)-9h-purine dimethanesulfonate

Structural Information

Molecular Formula
C16H18N6O
SMILES
COC1=CC=CC=C1N2CCN(CC2)C3=NC=NC4=C3NC=N4
InChI
InChI=1S/C16H18N6O/c1-23-13-5-3-2-4-12(13)21-6-8-22(9-7-21)16-14-15(18-10-17-14)19-11-20-16/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,20)
InChIKey
KWLXRQFZEOGTIH-UHFFFAOYSA-N
Compound name
6-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

31
Patents

310.1542 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16148 174.7
[M+Na]+ 333.14342 183.1
[M-H]- 309.14692 176.1
[M+NH4]+ 328.18802 182.5
[M+K]+ 349.11736 175.8
[M+H-H2O]+ 293.15146 161.9
[M+HCOO]- 355.15240 187.5
[M+CH3COO]- 369.16805 183.0
[M+Na-2H]- 331.12887 178.8
[M]+ 310.15365 172.1
[M]- 310.15475 172.1
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

patents stripe