CID 6479133

Chembl3143627

Structural Information

Molecular Formula
C12H16N2O5S
SMILES
CS/C=C/C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C12H16N2O5S/c1-20-3-2-7-5-14(12(18)13-11(7)17)10-4-8(16)9(6-15)19-10/h2-3,5,8-10,15-16H,4,6H2,1H3,(H,13,17,18)/b3-2+/t8-,9+,10+/m0/s1
InChIKey
WFJKSBVAYBAYQV-YJCWOPNRSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-methylsulfanylethenyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

300.078 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08528 165.9
[M+Na]+ 323.06722 175.0
[M-H]- 299.07072 167.5
[M+NH4]+ 318.11182 177.9
[M+K]+ 339.04116 170.3
[M+H-H2O]+ 283.07526 159.6
[M+HCOO]- 345.07620 177.4
[M+CH3COO]- 359.09185 192.5
[M+Na-2H]- 321.05267 163.7
[M]+ 300.07745 167.6
[M]- 300.07855 167.6
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.