CID 5273974

2,4(1h,3h)-pyrimidinedione, 5-[(e)-2-bromoethenyl]-1-(2-deoxy-2-c-methylene-4-thio-.alpha.-d-erythro-pentofuranosyl)-

Structural Information

Molecular Formula
C12H13BrN2O4S
SMILES
C=C1[C@@H]([C@H](S[C@@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O
InChI
InChI=1S/C12H13BrN2O4S/c1-6-9(17)8(5-16)20-11(6)15-4-7(2-3-13)10(18)14-12(15)19/h2-4,8-9,11,16-17H,1,5H2,(H,14,18,19)/b3-2+/t8-,9+,11+/m1/s1
InChIKey
XKNYSMNEFFDOCB-LEIMAAAASA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylidenethiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.97794 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.98522 162.6
[M+Na]+ 382.96716 175.7
[M-H]- 358.97066 166.6
[M+NH4]+ 378.01176 177.8
[M+K]+ 398.94110 160.6
[M+H-H2O]+ 342.97520 162.8
[M+HCOO]- 404.97614 173.2
[M+CH3COO]- 418.99179 199.9
[M+Na-2H]- 380.95261 161.4
[M]+ 359.97739 180.7
[M]- 359.97849 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.