CID 43523000

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

Structural Information

Molecular Formula
C9H8O4S
SMILES
C1C(C2=CC=CC=C2S1(=O)=O)C(=O)O
InChI
InChI=1S/C9H8O4S/c10-9(11)7-5-14(12,13)8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11)
InChIKey
MSSQWPDYTYWFCS-UHFFFAOYSA-N
Compound name
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.01433 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02161 142.3
[M+Na]+ 235.00355 152.8
[M+NH4]+ 230.04815 151.6
[M+K]+ 250.97749 146.2
[M-H]- 211.00705 142.4
[M+Na-2H]- 232.98900 147.1
[M]+ 212.01378 144.2
[M]- 212.01488 144.2
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.