CID 12318983

26461-80-3

Structural Information

Molecular Formula

C₁₁H₁₀O₂S

SMILES

C1=CC=C2C(=C1)C(=CS2)CCC(=O)O

InChI

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

InChIKey

GTCFFWIYYOTHRS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
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]+	207.047426	142.4
[M+Na]+	229.029368	152.2
[M-H]-	205.032874	146.5
[M+NH4]+	224.073973	164.4
[M+K]+	245.003308	148.3
[M+H-H2O]+	189.037410	137.6
[M+HCOO]-	251.038351	161.4
[M+CH3COO]-	265.054001	180.8
[M+Na-2H]-	227.014816	145.9
[M]+	206.03960142	146.6
[M]-	206.04069858	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe