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
6
Annotation Hits

573
References

6407
Patents

332.0008 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.00808 170.9
[M+Na]+ 354.99002 171.9
[M+NH4]+ 350.03462 171.6
[M+K]+ 370.96396 175.7
[M-H]- 330.99352 169.4
[M+Na-2H]- 352.97547 169.1
[M]+ 332.00025 169.0
[M]- 332.00135 169.0
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

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