CID 54594261

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

Structural Information

Molecular Formula
C9H8O2S
SMILES
C1C(C2=CC=CC=C2S1)C(=O)O
InChI
InChI=1S/C9H8O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11)
InChIKey
FDHVMZWQPQMDSU-UHFFFAOYSA-N
Compound name
2,3-dihydro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0245 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.