CID 16075062

5-amino-1-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-2-thioxo-pyrimidin-4-one

Structural Information

Molecular Formula
C8H13N3O4S
SMILES
C1=C(C(=O)NC(=S)N1COC(CO)CO)N
InChI
InChI=1S/C8H13N3O4S/c9-6-1-11(8(16)10-7(6)14)4-15-5(2-12)3-13/h1,5,12-13H,2-4,9H2,(H,10,14,16)
InChIKey
FUAWMTOHSNNWDG-UHFFFAOYSA-N
Compound name
5-amino-1-(1,3-dihydroxypropan-2-yloxymethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.06268 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06996 150.8
[M+Na]+ 270.05190 158.8
[M-H]- 246.05540 147.7
[M+NH4]+ 265.09650 163.5
[M+K]+ 286.02584 153.8
[M+H-H2O]+ 230.05994 144.0
[M+HCOO]- 292.06088 163.7
[M+CH3COO]- 306.07653 186.0
[M+Na-2H]- 268.03735 151.2
[M]+ 247.06213 150.8
[M]- 247.06323 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

literature stripe

Patent stripe

No patent data available for this compound.