CID 20259231

5,6-dihydroxy-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H6O4S
SMILES
C1=C2C=C(SC2=CC(=C1O)O)C(=O)O
InChI
InChI=1S/C9H6O4S/c10-5-1-4-2-8(9(12)13)14-7(4)3-6(5)11/h1-3,10-11H,(H,12,13)
InChIKey
WXMGXZXENPTLLY-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

209.99867 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.00595 139.1
[M+Na]+ 232.98789 150.1
[M-H]- 208.99139 141.3
[M+NH4]+ 228.03249 159.8
[M+K]+ 248.96183 146.1
[M+H-H2O]+ 192.99593 135.3
[M+HCOO]- 254.99687 156.0
[M+CH3COO]- 269.01252 176.6
[M+Na-2H]- 230.97334 141.9
[M]+ 209.99812 142.6
[M]- 209.99922 142.6
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