CID 2998934

590355-40-1

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CCC1CCC2=C(C1)C=C(S2)C(=O)O

InChI

InChI=1S/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)

InChIKey

NBTMCDUVHSBKQZ-UHFFFAOYSA-N

Compound name

5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 9
Patents: 210.07146 Da
Monoisotopic Mass: 3.5
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]+	211.07874	145.3
[M+Na]+	233.06068	155.3
[M+NH4]+	228.10528	154.5
[M+K]+	249.03462	149.3
[M-H]-	209.06418	146.8
[M+Na-2H]-	231.04613	148.2
[M]+	210.07091	147.4
[M]-	210.07201	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe