CID 2063443

4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
C1CCC2=C(C1)C=C(S2)C(=O)O
InChI
InChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11)
InChIKey
ROLXOQXKNDKXTA-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

378
Patents

182.04015 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04743 137.1
[M+Na]+ 205.02937 144.6
[M-H]- 181.03287 140.3
[M+NH4]+ 200.07397 159.8
[M+K]+ 221.00331 141.9
[M+H-H2O]+ 165.03741 132.8
[M+HCOO]- 227.03835 152.4
[M+CH3COO]- 241.05400 175.8
[M+Na-2H]- 203.01482 138.9
[M]+ 182.03960 136.4
[M]- 182.04070 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

literature stripe

Patent stripe

patents stripe