CID 452020

Dtxsid80927069

Structural Information

Molecular Formula
C8H11N3O4S
SMILES
C1[C@@H](O[C@@H](S1=O)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H11N3O4S/c9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16?/m1/s1
InChIKey
LJMQAXFNQNADRZ-FYZWQCAOSA-N
Compound name
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

245.04703 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05431 149.7
[M+Na]+ 268.03625 159.6
[M-H]- 244.03975 153.8
[M+NH4]+ 263.08085 164.6
[M+K]+ 284.01019 156.9
[M+H-H2O]+ 228.04429 142.9
[M+HCOO]- 290.04523 165.5
[M+CH3COO]- 304.06088 187.5
[M+Na-2H]- 266.02170 150.3
[M]+ 245.04648 150.8
[M]- 245.04758 150.8
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.