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]+ 229.06415 145.8
[M+Na]+ 251.04609 155.6
[M-H]- 227.04959 149.3
[M+NH4]+ 246.09069 165.0
[M+K]+ 267.02003 152.2
[M+H-H2O]+ 211.05413 139.7
[M+HCOO]- 273.05507 161.8
[M+CH3COO]- 287.07072 180.7
[M+Na-2H]- 249.03154 148.4
[M]+ 228.05632 146.8
[M]- 228.05742 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