CID 3052980

9h-purine, 2-(4-(o-methoxyphenyl)-1-piperazinyl)-, hemihydrate

Structural Information

Molecular Formula
C16H18N6O
SMILES
COC1=CC=CC=C1N2CCN(CC2)C3=NC=C4C(=N3)N=CN4
InChI
InChI=1S/C16H18N6O/c1-23-14-5-3-2-4-13(14)21-6-8-22(9-7-21)16-17-10-12-15(20-16)19-11-18-12/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,20)
InChIKey
AJGVSTVIEZPOBE-UHFFFAOYSA-N
Compound name
2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.