CID 82612956

1,1-dioxo-2,3-dihydro-1lambda6-benzothiophene-6-carboxylic acid

Structural Information

Molecular Formula
C9H8O4S
SMILES
C1CS(=O)(=O)C2=C1C=CC(=C2)C(=O)O
InChI
InChI=1S/C9H8O4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-2,5H,3-4H2,(H,10,11)
InChIKey
CILZEOQGTCWXCX-UHFFFAOYSA-N
Compound name
1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.01433 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02161 140.1
[M+Na]+ 235.00355 150.6
[M-H]- 211.00705 144.2
[M+NH4]+ 230.04815 163.7
[M+K]+ 250.97749 147.6
[M+H-H2O]+ 195.01159 136.6
[M+HCOO]- 257.01253 157.5
[M+CH3COO]- 271.02818 178.8
[M+Na-2H]- 232.98900 144.0
[M]+ 212.01378 143.1
[M]- 212.01488 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

No patent data available for this compound.