CID 4129541

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

Structural Information

Molecular Formula
C9H6O4S
SMILES
C1=CC=C2C(=C1)C(=CS2(=O)=O)C(=O)O
InChI
InChI=1S/C9H6O4S/c10-9(11)7-5-14(12,13)8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKey
LUXHDWMANAJSNH-UHFFFAOYSA-N
Compound name
1,1-dioxo-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

209.99867 Da
Monoisotopic Mass

0.5
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

literature stripe

Patent stripe

patents stripe