CID 11218490

2,6-dichloro-9-(propan-2-yl)-9h-purine

Structural Information

Molecular Formula
C8H8Cl2N4
SMILES
CC(C)N1C=NC2=C1N=C(N=C2Cl)Cl
InChI
InChI=1S/C8H8Cl2N4/c1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14/h3-4H,1-2H3
InChIKey
GKEFDRUWUYSFGW-UHFFFAOYSA-N
Compound name
2,6-dichloro-9-propan-2-ylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

265
Patents

230.0126 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.019876 144.1
[M+Na]+ 253.001818 157.6
[M-H]- 229.005324 143.4
[M+NH4]+ 248.046423 161.4
[M+K]+ 268.975758 152.2
[M+H-H2O]+ 213.009860 136.3
[M+HCOO]- 275.010801 154.5
[M+CH3COO]- 289.026451 156.8
[M+Na-2H]- 250.987266 149.3
[M]+ 230.01205142 149.5
[M]- 230.01314858 149.5
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