CID 299400

4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
C1CCC2=C(SC=C2C1)C(=O)O
InChI
InChI=1S/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)
InChIKey
ZBNTUDLPJCXPNF-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

182.04015 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.047426 137.1
[M+Na]+ 205.029368 144.6
[M-H]- 181.032874 140.3
[M+NH4]+ 200.073973 159.8
[M+K]+ 221.003308 141.9
[M+H-H2O]+ 165.037410 132.8
[M+HCOO]- 227.038351 152.4
[M+CH3COO]- 241.054001 175.8
[M+Na-2H]- 203.014816 138.9
[M]+ 182.03960142 136.4
[M]- 182.04069858 136.4
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