CID 84677509

1241392-47-1

Structural Information

Molecular Formula
C9H6O4S
SMILES
C1=CC(=CC2=C1C=CS2(=O)=O)C(=O)O
InChI
InChI=1S/C9H6O4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H,(H,10,11)
InChIKey
IIKRQISNUTXLRU-UHFFFAOYSA-N
Compound name
1,1-dioxo-1-benzothiophene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

209.99867 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.00595 138.8
[M+Na]+ 232.98789 150.3
[M-H]- 208.99139 143.4
[M+NH4]+ 228.03249 162.6
[M+K]+ 248.96183 147.2
[M+H-H2O]+ 192.99593 135.3
[M+HCOO]- 254.99687 157.7
[M+CH3COO]- 269.01252 178.5
[M+Na-2H]- 230.97334 143.6
[M]+ 209.99812 143.3
[M]- 209.99922 143.3
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