CID 251103

4-hydroxy-1,3-benzoxathiol-2-one

Structural Information

Molecular Formula
C7H4O3S
SMILES
C1=CC(=C2C(=C1)OC(=O)S2)O
InChI
InChI=1S/C7H4O3S/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3,8H
InChIKey
NPSJCZBBMWLOLH-UHFFFAOYSA-N
Compound name
4-hydroxy-1,3-benzoxathiol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

201
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