CID 1992011

124476-88-6

Structural Information

Molecular Formula

C₉H₉ClN₂OS

SMILES

CC1=C(SC(=C1C#N)NC(=O)CCl)C

InChI

InChI=1S/C9H9ClN2OS/c1-5-6(2)14-9(7(5)4-11)12-8(13)3-10/h3H2,1-2H3,(H,12,13)

InChIKey

FIXRIQLWMBHSRM-UHFFFAOYSA-N

Compound name

2-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.0124 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]+	229.01968	154.3
[M+Na]+	251.00162	166.4
[M-H]-	227.00512	159.1
[M+NH4]+	246.04622	174.0
[M+K]+	266.97556	161.9
[M+H-H2O]+	211.00966	143.4
[M+HCOO]-	273.01060	166.9
[M+CH3COO]-	287.02625	201.1
[M+Na-2H]-	248.98707	153.5
[M]+	228.01185	153.8
[M]-	228.01295	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe