CID 676904

58125-40-9

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂OS

SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)CCl)C#N

InChI

InChI=1S/C11H11ClN2OS/c12-5-10(15)14-11-8(6-13)7-3-1-2-4-9(7)16-11/h1-5H2,(H,14,15)

InChIKey

XXINNDRXRUKLDT-UHFFFAOYSA-N

Compound name

2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 254.02806 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]+	255.035336	162.0
[M+Na]+	277.017278	172.9
[M-H]-	253.020784	166.4
[M+NH4]+	272.061883	181.4
[M+K]+	292.991218	166.3
[M+H-H2O]+	237.025320	151.3
[M+HCOO]-	299.026261	171.7
[M+CH3COO]-	313.041911	203.6
[M+Na-2H]-	275.002726	162.4
[M]+	254.02751142	158.8
[M]-	254.02860858	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe