CID 103845907

950604-74-7

Structural Information

Molecular Formula

C₈H₉ClO₂S

SMILES

CC(C)(C1=C(C=CS1)Cl)C(=O)O

InChI

InChI=1S/C8H9ClO2S/c1-8(2,7(10)11)6-5(9)3-4-12-6/h3-4H,1-2H3,(H,10,11)

InChIKey

NZVOVIPLRWRWAC-UHFFFAOYSA-N

Compound name

2-(3-chlorothiophen-2-yl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.00117 Da
Monoisotopic Mass: 2.7
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]+	205.008446	142.0
[M+Na]+	226.990388	151.5
[M-H]-	202.993894	145.3
[M+NH4]+	222.034993	163.9
[M+K]+	242.964328	147.6
[M+H-H2O]+	186.998430	138.7
[M+HCOO]-	248.999371	154.4
[M+CH3COO]-	263.015021	178.8
[M+Na-2H]-	224.975836	143.2
[M]+	204.00062142	145.9
[M]-	204.00171858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe