CID 16075063

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

Structural Information

Molecular Formula
C9H14N2O4S
SMILES
CC1=CN(C(=S)NC1=O)COC(CO)CO
InChI
InChI=1S/C9H14N2O4S/c1-6-2-11(9(16)10-8(6)14)5-15-7(3-12)4-13/h2,7,12-13H,3-5H2,1H3,(H,10,14,16)
InChIKey
CEJFSGGSCNOJEU-UHFFFAOYSA-N
Compound name
1-(1,3-dihydroxypropan-2-yloxymethyl)-5-methyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.06743 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07471 151.0
[M+Na]+ 269.05665 159.6
[M-H]- 245.06015 148.4
[M+NH4]+ 264.10125 164.4
[M+K]+ 285.03059 154.9
[M+H-H2O]+ 229.06469 144.5
[M+HCOO]- 291.06563 163.2
[M+CH3COO]- 305.08128 184.2
[M+Na-2H]- 267.04210 151.4
[M]+ 246.06688 153.2
[M]- 246.06798 153.2
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.