CID 3012254

4(1h)-pyrimidinone, 5-bromo-1-(2-deoxy-b-d-erythro-pentofuranosyl)-2,3-dihydro-2-thioxo-

Structural Information

Molecular Formula
C9H11BrN2O4S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=S)Br)CO)O
InChI
InChI=1S/C9H11BrN2O4S/c10-4-2-12(9(17)11-8(4)15)7-1-5(14)6(3-13)16-7/h2,5-7,13-14H,1,3H2,(H,11,15,17)/t5-,6+,7+/m0/s1
InChIKey
GWVPCMTYJSMWSO-RRKCRQDMSA-N
Compound name
5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.96228 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.96956 152.7
[M+Na]+ 344.95150 165.9
[M-H]- 320.95500 157.4
[M+NH4]+ 339.99610 168.1
[M+K]+ 360.92544 153.3
[M+H-H2O]+ 304.95954 153.1
[M+HCOO]- 366.96048 163.2
[M+CH3COO]- 380.97613 192.4
[M+Na-2H]- 342.93695 153.9
[M]+ 321.96173 171.4
[M]- 321.96283 171.4
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.