CID 106760

6421-82-5

Structural Information

Molecular Formula
C9H6O3S
SMILES
C1=CC=C2C(=C1)C(=O)C(S2)C(=O)O
InChI
InChI=1S/C9H6O3S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4,8H,(H,11,12)
InChIKey
ASIOJPGWNLDLKC-UHFFFAOYSA-N
Compound name
3-oxo-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.00377 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.01105 138.4
[M+Na]+ 216.99299 149.3
[M+NH4]+ 212.03759 147.1
[M+K]+ 232.96693 143.9
[M-H]- 192.99649 139.4
[M+Na-2H]- 214.97844 142.1
[M]+ 194.00322 140.5
[M]- 194.00432 140.5
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.