CID 601280

Benzo[b]thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C9H6O2S
SMILES
C1=CC=C2C(=C1)C(=CS2)C(=O)O
InChI
InChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKey
DRBLTQNCQJXSNU-UHFFFAOYSA-N
Compound name
1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

815
Patents

178.00885 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.016126 133.1
[M+Na]+ 200.998068 143.9
[M-H]- 177.001574 137.6
[M+NH4]+ 196.042673 156.3
[M+K]+ 216.972008 140.5
[M+H-H2O]+ 161.006110 128.8
[M+HCOO]- 223.007051 152.9
[M+CH3COO]- 237.022701 174.9
[M+Na-2H]- 198.983516 137.7
[M]+ 178.00830142 136.7
[M]- 178.00939858 136.7
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