CID 12373550

2-chloro-1-(3-chlorothiophen-2-yl)ethanone

Structural Information

Molecular Formula

C₆H₄Cl₂OS

SMILES

C1=CSC(=C1Cl)C(=O)CCl

InChI

InChI=1S/C6H4Cl2OS/c7-3-5(9)6-4(8)1-2-10-6/h1-2H,3H2

InChIKey

ZTDGLHLVCVWTRQ-UHFFFAOYSA-N

Compound name

2-chloro-1-(3-chlorothiophen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 193.93599 Da
Monoisotopic Mass: 2.9
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	135.4
[M+Na]+	216.92521	146.2
[M-H]-	192.92871	139.5
[M+NH4]+	211.96981	158.6
[M+K]+	232.89915	141.5
[M+H-H2O]+	176.93325	132.5
[M+HCOO]-	238.93419	146.0
[M+CH3COO]-	252.94984	178.1
[M+Na-2H]-	214.91066	136.3
[M]+	193.93544	140.2
[M]-	193.93654	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe