CID 4426716

13669-19-7

Structural Information

Molecular Formula

C₆H₅ClO₂S

SMILES

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

InChI

InChI=1S/C6H5ClO2S/c7-5-2-1-4(10-5)3-6(8)9/h1-2H,3H2,(H,8,9)

InChIKey

QAHATWMAZYFBSC-UHFFFAOYSA-N

Compound name

2-(5-chlorothiophen-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 184
Patents: 175.96988 Da
Monoisotopic Mass: 2.1
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]+	176.977156	132.4
[M+Na]+	198.959098	142.4
[M-H]-	174.962604	135.6
[M+NH4]+	194.003703	155.3
[M+K]+	214.933038	138.6
[M+H-H2O]+	158.967140	128.9
[M+HCOO]-	220.968081	146.9
[M+CH3COO]-	234.983731	172.6
[M+Na-2H]-	196.944546	133.7
[M]+	175.96933142	136.0
[M]-	175.97042858	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe