CID 64751032

1343425-36-4

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC1CC(C2=C(C1)SC(=C2)C(=O)O)C

InChI

InChI=1S/C11H14O2S/c1-6-3-7(2)8-5-10(11(12)13)14-9(8)4-6/h5-7H,3-4H2,1-2H3,(H,12,13)

InChIKey

CRZFQBIPIXTJQU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	211.078736	144.9
[M+Na]+	233.060678	153.3
[M-H]-	209.064184	148.5
[M+NH4]+	228.105283	167.1
[M+K]+	249.034618	150.1
[M+H-H2O]+	193.068720	140.8
[M+HCOO]-	255.069661	159.5
[M+CH3COO]-	269.085311	184.1
[M+Na-2H]-	231.046126	144.5
[M]+	210.07091142	145.7
[M]-	210.07200858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.