CID 50990541

1251923-88-2

Structural Information

Molecular Formula
C9H8O5S
SMILES
C1C(OC2=CC=CC=C2S1(=O)=O)C(=O)O
InChI
InChI=1S/C9H8O5S/c10-9(11)7-5-15(12,13)8-4-2-1-3-6(8)14-7/h1-4,7H,5H2,(H,10,11)
InChIKey
USKKYHJQMOAEOD-UHFFFAOYSA-N
Compound name
4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

228.00925 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01653 143.2
[M+Na]+ 250.99847 154.7
[M+NH4]+ 246.04307 152.0
[M+K]+ 266.97241 146.9
[M-H]- 227.00197 144.9
[M+Na-2H]- 248.98392 148.3
[M]+ 228.00870 145.7
[M]- 228.00980 145.7
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