CID 145915795

4,5-dichlorothiophene-2-carbonitrile

Structural Information

Molecular Formula

SMILES

C1=C(SC(=C1Cl)Cl)C#N

InChI

InChI=1S/C5HCl2NS/c6-4-1-3(2-8)9-5(4)7/h1H

InChIKey

FCVLUKZSZAPDRC-UHFFFAOYSA-N

Compound name

4,5-dichlorothiophene-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.92067 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]+	177.92795	136.7
[M+Na]+	199.90989	151.2
[M-H]-	175.91339	141.4
[M+NH4]+	194.95449	158.9
[M+K]+	215.88383	145.7
[M+H-H2O]+	159.91793	127.6
[M+HCOO]-	221.91887	145.8
[M+CH3COO]-	235.93452	188.3
[M+Na-2H]-	197.89534	138.4
[M]+	176.92012	136.2
[M]-	176.92122	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.