CID 130140990

Ethyl 2,6-dichloro-9h-purine-8-carboxylate

Structural Information

Molecular Formula
C8H6Cl2N4O2
SMILES
CCOC(=O)C1=NC2=C(N1)C(=NC(=N2)Cl)Cl
InChI
InChI=1S/C8H6Cl2N4O2/c1-2-16-7(15)6-11-3-4(9)12-8(10)14-5(3)13-6/h2H2,1H3,(H,11,12,13,14)
InChIKey
ALDFCVOYZYHPND-UHFFFAOYSA-N
Compound name
ethyl 2,6-dichloro-7H-purine-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.9868 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.99408 148.5
[M+Na]+ 282.97602 161.7
[M-H]- 258.97952 146.8
[M+NH4]+ 278.02062 163.8
[M+K]+ 298.94996 156.0
[M+H-H2O]+ 242.98406 141.1
[M+HCOO]- 304.98500 158.2
[M+CH3COO]- 319.00065 160.4
[M+Na-2H]- 280.96147 153.5
[M]+ 259.98625 154.2
[M]- 259.98735 154.2
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.