CID 118920

3-acetyl-2,5-dichlorothiophene

Structural Information

Molecular Formula

C₆H₄Cl₂OS

SMILES

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

InChI

InChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3

InChIKey

GYFDNIRENHZKGR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 184
Patents: 193.93599 Da
Monoisotopic Mass: 3.2
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]+	194.94327	134.6
[M+Na]+	216.92521	146.1
[M-H]-	192.92871	139.0
[M+NH4]+	211.96981	158.1
[M+K]+	232.89915	141.4
[M+H-H2O]+	176.93325	132.0
[M+HCOO]-	238.93419	145.1
[M+CH3COO]-	252.94984	179.2
[M+Na-2H]-	214.91066	134.8
[M]+	193.93544	139.7
[M]-	193.93654	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe