CID 446727

Brivudine

Structural Information

Molecular Formula
C11H13BrN2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O
InChI
InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1
InChIKey
ODZBBRURCPAEIQ-PIXDULNESA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

575
References

6453
Patents

332.0008 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.008076 163.1
[M+Na]+ 354.990018 174.9
[M-H]- 330.993524 167.2
[M+NH4]+ 350.034623 177.0
[M+K]+ 370.963958 162.9
[M+H-H2O]+ 314.998060 162.1
[M+HCOO]- 376.999001 177.5
[M+CH3COO]- 391.014651 195.4
[M+Na-2H]- 352.975466 165.2
[M]+ 332.00025142 180.6
[M]- 332.00134858 180.6
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