CID 479270

1-[(2r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-bromo-1,3-dihydropyrimidine-2,4-dione

Structural Information

Molecular Formula
C9H11BrN2O5S
SMILES
C1=C(C(=O)NC(=O)N1[C@@H]2[C@@H]([C@H]([C@@H](S2)CO)O)O)Br
InChI
InChI=1S/C9H11BrN2O5S/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6+,8-/m0/s1
InChIKey
LCGBVGRARBTABI-FEEAIGFJSA-N
Compound name
5-bromo-1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.9572 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.96448 154.4
[M+Na]+ 360.94642 167.3
[M-H]- 336.94992 157.4
[M+NH4]+ 355.99102 169.6
[M+K]+ 376.92036 153.7
[M+H-H2O]+ 320.95446 154.8
[M+HCOO]- 382.95540 164.2
[M+CH3COO]- 396.97105 193.7
[M+Na-2H]- 358.93187 154.4
[M]+ 337.95665 172.5
[M]- 337.95775 172.5
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.