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 159.0
[M+Na]+ 355.00124 174.8
[M-H]- 331.00474 160.7
[M+NH4]+ 350.04584 174.1
[M+K]+ 370.97518 162.8
[M+H-H2O]+ 315.00928 158.1
[M+HCOO]- 377.01022 174.9
[M+CH3COO]- 391.02587 202.0
[M+Na-2H]- 352.98669 163.1
[M]+ 332.01147 182.6
[M]- 332.01257 182.6
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.