CID 64131

63906-66-1

Structural Information

Molecular Formula
C8H9ClN4O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)CO
InChI
InChI=1S/C8H9ClN4O3/c1-11-5-4(6(15)12(2)8(11)16)13(3-14)7(9)10-5/h14H,3H2,1-2H3
InChIKey
DWMHRUBVIRZXMF-UHFFFAOYSA-N
Compound name
8-chloro-7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.03632 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04360 147.5
[M+Na]+ 267.02554 163.6
[M-H]- 243.02904 147.6
[M+NH4]+ 262.07014 163.9
[M+K]+ 282.99948 158.4
[M+H-H2O]+ 227.03358 140.8
[M+HCOO]- 289.03452 163.6
[M+CH3COO]- 303.05017 189.9
[M+Na-2H]- 265.01099 152.0
[M]+ 244.03577 155.0
[M]- 244.03687 155.0
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.