CID 16770189

926191-40-4

Structural Information

Molecular Formula

C₁₁H₉ClO₂S

SMILES

CC1=CC(=C2C(=C1)SC(=C2Cl)C(=O)O)C

InChI

InChI=1S/C11H9ClO2S/c1-5-3-6(2)8-7(4-5)15-10(9(8)12)11(13)14/h3-4H,1-2H3,(H,13,14)

InChIKey

SXJMNIUBQYMEGJ-UHFFFAOYSA-N

Compound name

3-chloro-4,6-dimethyl-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 240.00117 Da
Monoisotopic Mass: 4.2
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]+	241.008446	147.0
[M+Na]+	262.990388	160.0
[M-H]-	238.993894	152.1
[M+NH4]+	258.034993	169.4
[M+K]+	278.964328	154.5
[M+H-H2O]+	222.998430	143.9
[M+HCOO]-	284.999371	161.3
[M+CH3COO]-	299.015021	188.1
[M+Na-2H]-	260.975836	148.2
[M]+	240.00062142	154.4
[M]-	240.00171858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.