CID 10561482

2,6-dichloro-9-propyl-9h-purine

Structural Information

Molecular Formula
C8H8Cl2N4
SMILES
CCCN1C=NC2=C1N=C(N=C2Cl)Cl
InChI
InChI=1S/C8H8Cl2N4/c1-2-3-14-4-11-5-6(9)12-8(10)13-7(5)14/h4H,2-3H2,1H3
InChIKey
AXABRFYDCHAYBC-UHFFFAOYSA-N
Compound name
2,6-dichloro-9-propylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

230.0126 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.019876 144.7
[M+Na]+ 253.001818 158.4
[M-H]- 229.005324 143.7
[M+NH4]+ 248.046423 161.9
[M+K]+ 268.975758 152.6
[M+H-H2O]+ 213.009860 136.5
[M+HCOO]- 275.010801 155.9
[M+CH3COO]- 289.026451 157.4
[M+Na-2H]- 250.987266 150.8
[M]+ 230.01205142 150.5
[M]- 230.01314858 150.5
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

patents stripe