CID 454513

145986-15-8

Structural Information

Molecular Formula
C8H9BrN2O4S
SMILES
C1[C@H](O[C@H](S1)CO)N2C=C(C(=O)NC2=O)Br
InChI
InChI=1S/C8H9BrN2O4S/c9-4-1-11(8(14)10-7(4)13)5-3-16-6(2-12)15-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6+/m0/s1
InChIKey
GMHAMEKOPZZEBD-NTSWFWBYSA-N
Compound name
5-bromo-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

307.94662 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.95390 147.5
[M+Na]+ 330.93584 161.0
[M-H]- 306.93934 153.5
[M+NH4]+ 325.98044 164.0
[M+K]+ 346.90978 149.6
[M+H-H2O]+ 290.94388 147.9
[M+HCOO]- 352.94482 159.9
[M+CH3COO]- 366.96047 190.5
[M+Na-2H]- 328.92129 150.4
[M]+ 307.94607 167.3
[M]- 307.94717 167.3
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.