CID 5271695

Chembl3143536

Structural Information

Molecular Formula
C11H15BrN2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(CBr)O)CO)O
InChI
InChI=1S/C11H15BrN2O6/c12-2-7(17)5-3-14(11(19)13-10(5)18)9-1-6(16)8(4-15)20-9/h3,6-9,15-17H,1-2,4H2,(H,13,18,19)/t6-,7?,8+,9+/m0/s1
InChIKey
YFEUJWDFTBZTDE-KKVHJZIVSA-N
Compound name
5-(2-bromo-1-hydroxyethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

350.01135 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.01863 167.0
[M+Na]+ 373.00057 177.2
[M-H]- 349.00407 169.7
[M+NH4]+ 368.04517 179.2
[M+K]+ 388.97451 166.2
[M+H-H2O]+ 333.00861 165.7
[M+HCOO]- 395.00955 178.9
[M+CH3COO]- 409.02520 197.9
[M+Na-2H]- 370.98602 167.6
[M]+ 350.01080 184.2
[M]- 350.01190 184.2
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.