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

3
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 140.4
[M+Na]+ 250.99847 149.6
[M-H]- 227.00197 144.7
[M+NH4]+ 246.04307 159.9
[M+K]+ 266.97241 148.4
[M+H-H2O]+ 211.00651 135.8
[M+HCOO]- 273.00745 155.0
[M+CH3COO]- 287.02310 181.7
[M+Na-2H]- 248.98392 147.0
[M]+ 228.00870 143.1
[M]- 228.00980 143.1
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