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]+ 195.011046 137.4
[M+Na]+ 216.992988 147.0
[M-H]- 192.996494 141.4
[M+NH4]+ 212.037593 159.8
[M+K]+ 232.966928 143.9
[M+H-H2O]+ 177.001030 133.3
[M+HCOO]- 239.001971 154.6
[M+CH3COO]- 253.017621 177.8
[M+Na-2H]- 214.978436 139.7
[M]+ 194.00322142 139.3
[M]- 194.00431858 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.