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 135.5
[M+Na]+ 203.01372 144.1
[M-H]- 179.01722 139.2
[M+NH4]+ 198.05832 158.4
[M+K]+ 218.98766 141.2
[M+H-H2O]+ 163.02176 131.2
[M+HCOO]- 225.02270 152.3
[M+CH3COO]- 239.03835 175.4
[M+Na-2H]- 200.99917 138.2
[M]+ 180.02395 136.3
[M]- 180.02505 136.3
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.