CID 106760

Benzo[b]thiophene-2-carboxylic acid, 2,3-dihydro-3-oxo-

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 137.4
[M+Na]+ 216.99299 147.0
[M-H]- 192.99649 141.4
[M+NH4]+ 212.03759 159.8
[M+K]+ 232.96693 143.9
[M+H-H2O]+ 177.00103 133.3
[M+HCOO]- 239.00197 154.6
[M+CH3COO]- 253.01762 177.8
[M+Na-2H]- 214.97844 139.7
[M]+ 194.00322 139.3
[M]- 194.00432 139.3
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

No patent data available for this compound.