CID 216538

2-(4-(o-tolyl)-1-piperazinyl)-9h-purine dimethanesulfonate

Structural Information

Molecular Formula
C16H18N6
SMILES
CC1=CC=CC=C1N2CCN(CC2)C3=NC=C4C(=N3)N=CN4
InChI
InChI=1S/C16H18N6/c1-12-4-2-3-5-14(12)21-6-8-22(9-7-21)16-17-10-13-15(20-16)19-11-18-13/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,20)
InChIKey
VPVPNLHKMFDFBF-UHFFFAOYSA-N
Compound name
2-[4-(2-methylphenyl)piperazin-1-yl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16658 172.2
[M+Na]+ 317.14852 181.0
[M-H]- 293.15202 173.6
[M+NH4]+ 312.19312 180.9
[M+K]+ 333.12246 173.0
[M+H-H2O]+ 277.15656 159.6
[M+HCOO]- 339.15750 184.9
[M+CH3COO]- 353.17315 180.7
[M+Na-2H]- 315.13397 176.2
[M]+ 294.15875 168.3
[M]- 294.15985 168.3
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.