CID 16075065

Chembl210828

Structural Information

Molecular Formula
C9H13BrN2O5
SMILES
COC1=NC(=O)N(C=C1Br)COC(CO)CO
InChI
InChI=1S/C9H13BrN2O5/c1-16-8-7(10)2-12(9(15)11-8)5-17-6(3-13)4-14/h2,6,13-14H,3-5H2,1H3
InChIKey
IANBAEKYLOFYRT-UHFFFAOYSA-N
Compound name
5-bromo-1-(1,3-dihydroxypropan-2-yloxymethyl)-4-methoxypyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.0008 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.00808 152.8
[M+Na]+ 330.99002 164.1
[M-H]- 306.99352 154.2
[M+NH4]+ 326.03462 167.7
[M+K]+ 346.96396 153.6
[M+H-H2O]+ 290.99806 151.2
[M+HCOO]- 352.99900 169.5
[M+CH3COO]- 367.01465 195.3
[M+Na-2H]- 328.97547 158.0
[M]+ 308.00025 175.1
[M]- 308.00135 175.1
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.