CID 619806

111038-24-5

Structural Information

Molecular Formula
C10H13BrN4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CC(CO)O
InChI
InChI=1S/C10H13BrN4O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)3-5(17)4-16/h5,16-17H,3-4H2,1-2H3
InChIKey
JYPDPXFFZDJFKZ-UHFFFAOYSA-N
Compound name
8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.01202 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.01930 170.2
[M+Na]+ 355.00124 173.0
[M+NH4]+ 350.04584 170.8
[M+K]+ 370.97518 176.8
[M-H]- 331.00474 166.2
[M+Na-2H]- 352.98669 168.6
[M]+ 332.01147 167.9
[M]- 332.01257 167.9
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.