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: 97
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	142.3
[M+Na]+	227.01372	151.2
[M-H]-	203.01722	148.7
[M+NH4]+	222.05832	163.0
[M+K]+	242.98766	147.5
[M+H-H2O]+	187.02176	136.8
[M+HCOO]-	249.02270	161.6
[M+CH3COO]-	263.03835	179.3
[M+Na-2H]-	224.99917	144.1
[M]+	204.02395	143.7
[M]-	204.02505	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe