CID 515209

Chembl3143224

Structural Information

Molecular Formula
C13H12Br2N2O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=C(C=C(S3)Br)Br)CO)O
InChI
InChI=1S/C13H12Br2N2O5S/c14-6-1-9(15)23-11(6)5-3-17(13(21)16-12(5)20)10-2-7(19)8(4-18)22-10/h1,3,7-8,10,18-19H,2,4H2,(H,16,20,21)/t7-,8+,10+/m0/s1
InChIKey
YFJVHSAGAFZFQS-QXFUBDJGSA-N
Compound name
5-(3,5-dibromothiophen-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

1
References

0
Patents

465.88336 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.89064 164.0
[M+Na]+ 488.87258 176.1
[M-H]- 464.87608 172.6
[M+NH4]+ 483.91718 177.2
[M+K]+ 504.84652 161.1
[M+H-H2O]+ 448.88062 173.0
[M+HCOO]- 510.88156 172.4
[M+CH3COO]- 524.89721 176.4
[M+Na-2H]- 486.85803 164.0
[M]+ 465.88281 199.6
[M]- 465.88391 199.6
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.