CID 488245

Schembl8749451

Structural Information

Molecular Formula
C12H17BrN2O6
SMILES
COC(CBr)C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C12H17BrN2O6/c1-20-8(3-13)6-4-15(12(19)14-11(6)18)10-2-7(17)9(5-16)21-10/h4,7-10,16-17H,2-3,5H2,1H3,(H,14,18,19)/t7-,8?,9+,10+/m0/s1
InChIKey
QORBEBHWZOSYNM-NKSXPTFNSA-N
Compound name
5-(2-bromo-1-methoxyethyl)-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

3
References

17
Patents

364.027 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03428 170.4
[M+Na]+ 387.01622 180.7
[M-H]- 363.01972 174.3
[M+NH4]+ 382.06082 182.8
[M+K]+ 402.99016 170.3
[M+H-H2O]+ 347.02426 168.9
[M+HCOO]- 409.02520 183.4
[M+CH3COO]- 423.04085 202.6
[M+Na-2H]- 385.00167 171.0
[M]+ 364.02645 189.6
[M]- 364.02755 189.6
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