CID 72139

Tioxolone

Structural Information

Molecular Formula
C7H4O3S
SMILES
C1=CC2=C(C=C1O)OC(=O)S2
InChI
InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
InChIKey
SLYPOVJCSQHITR-UHFFFAOYSA-N
Compound name
6-hydroxy-1,3-benzoxathiol-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

42
References

5094
Patents

167.98811 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.995386 125.8
[M+Na]+ 190.977328 138.7
[M-H]- 166.980834 131.7
[M+NH4]+ 186.021933 148.6
[M+K]+ 206.951268 136.8
[M+H-H2O]+ 150.985370 122.1
[M+HCOO]- 212.986311 146.8
[M+CH3COO]- 227.001961 142.0
[M+Na-2H]- 188.962776 132.9
[M]+ 167.98756142 131.7
[M]- 167.98865858 131.7
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

patents stripe