CID 2747171

2-(2,4-dichlorophenyl)ethanethioamide

Structural Information

Molecular Formula

C₈H₇Cl₂NS

SMILES

C1=CC(=C(C=C1Cl)Cl)CC(=S)N

InChI

InChI=1S/C8H7Cl2NS/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H2,11,12)

InChIKey

TVLNFSUEBAEIKJ-UHFFFAOYSA-N

Compound name

2-(2,4-dichlorophenyl)ethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 218.96762 Da
Monoisotopic Mass: 2.8
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]+	219.97490	140.4
[M+Na]+	241.95684	150.2
[M-H]-	217.96034	143.7
[M+NH4]+	237.00144	160.5
[M+K]+	257.93078	143.7
[M+H-H2O]+	201.96488	137.1
[M+HCOO]-	263.96582	149.8
[M+CH3COO]-	277.98147	187.0
[M+Na-2H]-	239.94229	141.4
[M]+	218.96707	142.5
[M]-	218.96817	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe