CID 20234181

927802-98-0

Structural Information

Molecular Formula

C₆H₄Cl₂O₂S

SMILES

C1=C(SC(=C1C(=O)CO)Cl)Cl

InChI

InChI=1S/C6H4Cl2O2S/c7-5-1-3(4(10)2-9)6(8)11-5/h1,9H,2H2

InChIKey

IKWAUNIKFDBTAE-UHFFFAOYSA-N

Compound name

1-(2,5-dichlorothiophen-3-yl)-2-hydroxyethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 209.93091 Da
Monoisotopic Mass: 2.6
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]+	210.93819	137.6
[M+Na]+	232.92013	148.5
[M-H]-	208.92363	140.6
[M+NH4]+	227.96473	159.6
[M+K]+	248.89407	143.4
[M+H-H2O]+	192.92817	135.2
[M+HCOO]-	254.92911	147.0
[M+CH3COO]-	268.94476	178.6
[M+Na-2H]-	230.90558	137.6
[M]+	209.93036	142.3
[M]-	209.93146	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe