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

5
Patents

228.05687 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.064146 145.8
[M+Na]+ 251.046088 155.6
[M-H]- 227.049594 149.3
[M+NH4]+ 246.090693 165.0
[M+K]+ 267.020028 152.2
[M+H-H2O]+ 211.054130 139.7
[M+HCOO]- 273.055071 161.8
[M+CH3COO]- 287.070721 180.7
[M+Na-2H]- 249.031536 148.4
[M]+ 228.05632142 146.8
[M]- 228.05741858 146.8
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

patents stripe