CID 3010094

Chembl37840

Structural Information

Molecular Formula
C8H11BrN2O5
SMILES
C1=C(C(=O)NC(=O)N1COC(CO)CO)Br
InChI
InChI=1S/C8H11BrN2O5/c9-6-1-11(8(15)10-7(6)14)4-16-5(2-12)3-13/h1,5,12-13H,2-4H2,(H,10,14,15)
InChIKey
HQTODZNKCYGDNT-UHFFFAOYSA-N
Compound name
5-bromo-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

293.98514 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.99242 148.2
[M+Na]+ 316.97436 159.7
[M-H]- 292.97786 148.5
[M+NH4]+ 312.01896 162.9
[M+K]+ 332.94830 148.0
[M+H-H2O]+ 276.98240 146.9
[M+HCOO]- 338.98334 164.0
[M+CH3COO]- 352.99899 189.7
[M+Na-2H]- 314.95981 153.4
[M]+ 293.98459 167.7
[M]- 293.98569 167.7
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.