CID 14924629

2,3-dihydro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H8O2S
SMILES
C1C(SC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C9H8O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)
InChIKey
GSCAVDGYZRSZJS-UHFFFAOYSA-N
Compound name
2,3-dihydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

180.0245 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03178 135.4
[M+Na]+ 203.01372 146.3
[M+NH4]+ 198.05832 145.0
[M+K]+ 218.98766 140.4
[M-H]- 179.01722 137.1
[M+Na-2H]- 200.99917 139.8
[M]+ 180.02395 137.7
[M]- 180.02505 137.7
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