CID 515211

127235-73-8

Structural Information

Molecular Formula
C14H16N2O5S
SMILES
CC1=CC=C(S1)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C14H16N2O5S/c1-7-2-3-11(22-7)8-5-16(14(20)15-13(8)19)12-4-9(18)10(6-17)21-12/h2-3,5,9-10,12,17-18H,4,6H2,1H3,(H,15,19,20)/t9-,10+,12+/m0/s1
InChIKey
VKQMRHFTBNLVND-HOSYDEDBSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

324.078 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08528 171.2
[M+Na]+ 347.06722 181.3
[M-H]- 323.07072 177.2
[M+NH4]+ 342.11182 184.2
[M+K]+ 363.04116 177.1
[M+H-H2O]+ 307.07526 165.7
[M+HCOO]- 369.07620 184.4
[M+CH3COO]- 383.09185 197.4
[M+Na-2H]- 345.05267 167.3
[M]+ 324.07745 173.6
[M]- 324.07855 173.6
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.