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

0
References

101
Patents

167.98811 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.99539 125.8
[M+Na]+ 190.97733 138.7
[M-H]- 166.98083 131.7
[M+NH4]+ 186.02193 148.6
[M+K]+ 206.95127 136.8
[M+H-H2O]+ 150.98537 122.1
[M+HCOO]- 212.98631 146.8
[M+CH3COO]- 227.00196 142.0
[M+Na-2H]- 188.96278 132.9
[M]+ 167.98756 131.7
[M]- 167.98866 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

No literature data available for this compound.

Patent stripe

patents stripe