CID 515210

169687-83-6

Structural Information

Molecular Formula
C13H13BrN2O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=C(C=CS3)Br)CO)O
InChI
InChI=1S/C13H13BrN2O5S/c14-7-1-2-22-11(7)6-4-16(13(20)15-12(6)19)10-3-8(18)9(5-17)21-10/h1-2,4,8-10,17-18H,3,5H2,(H,15,19,20)/t8-,9+,10+/m0/s1
InChIKey
WTPCEGWZXOSLSS-IVZWLZJFSA-N
Compound name
5-(3-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.97287 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.98015 170.6
[M+Na]+ 410.96209 183.8
[M-H]- 386.96559 179.1
[M+NH4]+ 406.00669 185.1
[M+K]+ 426.93603 172.1
[M+H-H2O]+ 370.97013 171.5
[M+HCOO]- 432.97107 182.5
[M+CH3COO]- 446.98672 183.6
[M+Na-2H]- 408.94754 169.4
[M]+ 387.97232 191.1
[M]- 387.97342 191.1
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.