CID 512324

134333-65-6

Structural Information

Molecular Formula
C13H14N2O6S
SMILES
C1=CSC(=C1)C2=CN(C(=O)NC2=O)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C13H14N2O6S/c16-5-7-9(17)10(18)12(21-7)15-4-6(8-2-1-3-22-8)11(19)14-13(15)20/h1-4,7,9-10,12,16-18H,5H2,(H,14,19,20)/t7-,9-,10+,12-/m1/s1
InChIKey
DCIPFACYLTURBG-ZIYJGFGOSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-thiophen-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.05725 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06453 169.6
[M+Na]+ 349.04647 179.2
[M-H]- 325.04997 174.3
[M+NH4]+ 344.09107 181.5
[M+K]+ 365.02041 175.1
[M+H-H2O]+ 309.05451 164.2
[M+HCOO]- 371.05545 181.7
[M+CH3COO]- 385.07110 194.8
[M+Na-2H]- 347.03192 166.1
[M]+ 326.05670 171.2
[M]- 326.05780 171.2
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.