CID 481520

Chembl2368074

Structural Information

Molecular Formula
C11H11BrN2O5
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)Br)O)CO
InChI
InChI=1S/C11H11BrN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8+,11+/m0/s1
InChIKey
YFZZOJANIQVEMZ-VAOFZXAKSA-N
Compound name
5-bromo-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

329.98514 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.99242 155.8
[M+Na]+ 352.97436 170.3
[M-H]- 328.97786 156.9
[M+NH4]+ 348.01896 169.6
[M+K]+ 368.94830 157.8
[M+H-H2O]+ 312.98240 149.3
[M+HCOO]- 374.98334 167.4
[M+CH3COO]- 388.99899 201.4
[M+Na-2H]- 350.95981 158.6
[M]+ 329.98459 166.8
[M]- 329.98569 166.8
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

patents stripe