CID 736861

29886-63-3

Structural Information

Molecular Formula

C₁₁H₈O₂S

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CC=CS2

InChI

InChI=1S/C11H8O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13)

InChIKey

SEIZFGIUKSSIJJ-UHFFFAOYSA-N

Compound name

3-thiophen-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 100
Patents: 204.0245 Da
Monoisotopic Mass: 3.3
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]+	205.03178	142.4
[M+Na]+	227.01372	154.9
[M+NH4]+	222.05832	151.7
[M+K]+	242.98766	148.3
[M-H]-	203.01722	145.9
[M+Na-2H]-	224.99917	149.9
[M]+	204.02395	145.6
[M]-	204.02505	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe