CID 1051638

Benzo[b]thiophene-4-carboxylic acid

Structural Information

Molecular Formula
C9H6O2S
SMILES
C1=CC(=C2C=CSC2=C1)C(=O)O
InChI
InChI=1S/C9H6O2S/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-5H,(H,10,11)
InChIKey
REVHWEJAHDLSTJ-UHFFFAOYSA-N
Compound name
1-benzothiophene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

178.00885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01613 133.3
[M+Na]+ 200.99807 146.1
[M+NH4]+ 196.04267 143.0
[M+K]+ 216.97201 139.7
[M-H]- 177.00157 135.4
[M+Na-2H]- 198.98352 139.5
[M]+ 178.00830 136.2
[M]- 178.00940 136.2
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

patents stripe