CID 10062718

5-(3-hydroxyphenyl)isothiazol-3(2h)-one 1,1-dioxide

Structural Information

Molecular Formula
C9H7NO4S
SMILES
C1=CC(=CC(=C1)O)C2=CC(=O)NS2(=O)=O
InChI
InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)
InChIKey
FJABEDRGNJSWCC-UHFFFAOYSA-N
Compound name
5-(3-hydroxyphenyl)-1,1-dioxo-1,2-thiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

225.00958 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01686 142.9
[M+Na]+ 247.99880 154.1
[M-H]- 224.00230 147.2
[M+NH4]+ 243.04340 163.0
[M+K]+ 263.97274 149.7
[M+H-H2O]+ 208.00684 138.1
[M+HCOO]- 270.00778 160.3
[M+CH3COO]- 284.02343 177.6
[M+Na-2H]- 245.98425 145.8
[M]+ 225.00903 144.1
[M]- 225.01013 144.1
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