CID 24722734

1279717-92-8

Structural Information

Molecular Formula

C₁₀H₁₄O₂S

SMILES

C1=CSC=C1CCCCCC(=O)O

InChI

InChI=1S/C10H14O2S/c11-10(12)5-3-1-2-4-9-6-7-13-8-9/h6-8H,1-5H2,(H,11,12)

InChIKey

RRMBURAUBFTQEY-UHFFFAOYSA-N

Compound name

6-thiophen-3-ylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 198.07146 Da
Monoisotopic Mass: 2.8
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]+	199.078736	145.3
[M+Na]+	221.060678	152.0
[M-H]-	197.064184	147.4
[M+NH4]+	216.105283	166.1
[M+K]+	237.034618	149.2
[M+H-H2O]+	181.068720	139.8
[M+HCOO]-	243.069661	163.1
[M+CH3COO]-	257.085311	179.6
[M+Na-2H]-	219.046126	145.5
[M]+	198.07091142	148.2
[M]-	198.07200858	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe