CID 54686231

Nsc651209

Structural Information

Molecular Formula
C11H8O5S
SMILES
CCOC(=O)C1=C(C(=O)C2=C(C1=O)SC=C2)O
InChI
InChI=1S/C11H8O5S/c1-2-16-11(15)6-8(13)7(12)5-3-4-17-10(5)9(6)14/h3-4,13H,2H2,1H3
InChIKey
PYQXPAIMSTWCEK-UHFFFAOYSA-N
Compound name
ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.00925 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01653 150.5
[M+Na]+ 274.99847 160.6
[M-H]- 251.00197 154.7
[M+NH4]+ 270.04307 170.8
[M+K]+ 290.97241 157.7
[M+H-H2O]+ 235.00651 146.2
[M+HCOO]- 297.00745 167.4
[M+CH3COO]- 311.02310 189.2
[M+Na-2H]- 272.98392 151.0
[M]+ 252.00870 155.9
[M]- 252.00980 155.9
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

No patent data available for this compound.