CID 507024

2-bromo-3-[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]prop-2-enenitrile

Structural Information

Molecular Formula
C12H12BrN3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C=C(C#N)Br)O
InChI
InChI=1S/C12H12BrN3O4/c1-6-5-16(12(19)15-11(6)18)10-3-8(17)9(20-10)2-7(13)4-14/h2,5,8-10,17H,3H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1
InChIKey
HGNDLJPZKOJRGK-IVZWLZJFSA-N
Compound name
2-bromo-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.00113 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.00841 162.4
[M+Na]+ 363.99035 175.5
[M-H]- 339.99385 165.0
[M+NH4]+ 359.03495 174.6
[M+K]+ 379.96429 163.6
[M+H-H2O]+ 323.99839 153.8
[M+HCOO]- 385.99933 175.9
[M+CH3COO]- 400.01498 210.1
[M+Na-2H]- 361.97580 163.2
[M]+ 341.00058 172.9
[M]- 341.00168 172.9
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.