CID 115337400

1548085-79-5

Structural Information

Molecular Formula

C₉H₁₂N₂O₃S

SMILES

C1CS(=O)(=O)CC1C2=NC=CC(=N2)CO

InChI

InChI=1S/C9H12N2O3S/c12-5-8-1-3-10-9(11-8)7-2-4-15(13,14)6-7/h1,3,7,12H,2,4-6H2

InChIKey

BEXHNWKGAANNDK-UHFFFAOYSA-N

Compound name

[2-(1,1-dioxothiolan-3-yl)pyrimidin-4-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 228.05687 Da
Monoisotopic Mass: -1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.06415	148.1
[M+Na]+	251.04609	159.0
[M+NH4]+	246.09069	156.5
[M+K]+	267.02003	151.9
[M-H]-	227.04959	149.0
[M+Na-2H]-	249.03154	154.5
[M]+	228.05632	150.2
[M]-	228.05742	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe