CID 516097

Chembl51501

Structural Information

Molecular Formula
C11H8Cl2N6
SMILES
C1=C(C=C(C=C1Cl)Cl)NC2=NC(=C3C(=N2)N=CN3)N
InChI
InChI=1S/C11H8Cl2N6/c12-5-1-6(13)3-7(2-5)17-11-18-9(14)8-10(19-11)16-4-15-8/h1-4H,(H4,14,15,16,17,18,19)
InChIKey
QAYWNNKVCPTPMF-UHFFFAOYSA-N
Compound name
2-N-(3,5-dichlorophenyl)-7H-purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

294.01874 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.02602 160.9
[M+Na]+ 317.00796 173.6
[M-H]- 293.01146 162.0
[M+NH4]+ 312.05256 174.0
[M+K]+ 332.98190 165.2
[M+H-H2O]+ 277.01600 152.0
[M+HCOO]- 339.01694 172.8
[M+CH3COO]- 353.03259 171.8
[M+Na-2H]- 314.99341 167.2
[M]+ 294.01819 162.6
[M]- 294.01929 162.6
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.