CID 12713652

42768-60-5

Structural Information

Molecular Formula

C₁₁H₁₀O₂S

SMILES

C1=CC=C2C(=C1)C=C(S2)CCC(=O)O

InChI

InChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)

InChIKey

KWKJBEPHOXIJJN-UHFFFAOYSA-N

Compound name

3-(1-benzothiophen-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 206.04015 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	207.04743	142.2
[M+Na]+	229.02937	154.6
[M+NH4]+	224.07397	151.6
[M+K]+	245.00331	147.8
[M-H]-	205.03287	144.3
[M+Na-2H]-	227.01482	147.9
[M]+	206.03960	145.0
[M]-	206.04070	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe