CID 20622991

89791-51-5

Structural Information

Molecular Formula
C6H12O3S
SMILES
C1CS(=O)(=O)CC1CCO
InChI
InChI=1S/C6H12O3S/c7-3-1-6-2-4-10(8,9)5-6/h6-7H,1-5H2
InChIKey
VTZBGOGKRKZJJY-UHFFFAOYSA-N
Compound name
2-(1,1-dioxothiolan-3-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

164.05072 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.057996 131.4
[M+Na]+ 187.039938 139.9
[M-H]- 163.043444 134.0
[M+NH4]+ 182.084543 155.7
[M+K]+ 203.013878 138.0
[M+H-H2O]+ 147.047980 128.0
[M+HCOO]- 209.048921 148.9
[M+CH3COO]- 223.064571 169.5
[M+Na-2H]- 185.025386 134.0
[M]+ 164.05017142 132.2
[M]- 164.05126858 132.2
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