CID 2743554

2-(3,5-dichlorophenoxy)ethanethioamide

Structural Information

Molecular Formula

C₈H₇Cl₂NOS

SMILES

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

InChI

InChI=1S/C8H7Cl2NOS/c9-5-1-6(10)3-7(2-5)12-4-8(11)13/h1-3H,4H2,(H2,11,13)

InChIKey

GXSDTIDTCPOGAD-UHFFFAOYSA-N

Compound name

2-(3,5-dichlorophenoxy)ethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 6
Patents: 234.96254 Da
Monoisotopic Mass: 2.7
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]+	235.96982	143.3
[M+Na]+	257.95176	153.0
[M-H]-	233.95526	146.7
[M+NH4]+	252.99636	162.7
[M+K]+	273.92570	147.1
[M+H-H2O]+	217.95980	139.9
[M+HCOO]-	279.96074	153.0
[M+CH3COO]-	293.97639	189.0
[M+Na-2H]-	255.93721	144.5
[M]+	234.96199	146.9
[M]-	234.96309	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe