CID 74186

1622-54-4

Structural Information

Molecular Formula

C₁₃H₁₂O₂S

SMILES

C1=CC=C(C(=C1)CCC2=CC=CS2)C(=O)O

InChI

InChI=1S/C13H12O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-6,9H,7-8H2,(H,14,15)

InChIKey

BYSDXOIAAYZTBJ-UHFFFAOYSA-N

Compound name

2-(2-thiophen-2-ylethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 232.0558 Da
Monoisotopic Mass: 3.4
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]+	233.06308	151.4
[M+Na]+	255.04502	159.3
[M-H]-	231.04852	157.3
[M+NH4]+	250.08962	170.9
[M+K]+	271.01896	155.1
[M+H-H2O]+	215.05306	145.4
[M+HCOO]-	277.05400	170.0
[M+CH3COO]-	291.06965	185.3
[M+Na-2H]-	253.03047	152.1
[M]+	232.05525	153.5
[M]-	232.05635	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe