CID 44426084

Chembl441727

Structural Information

Molecular Formula

C₁₀H₁₀ClNO

SMILES

CC(=O)N/C=C/C1=CC(=CC=C1)Cl

InChI

InChI=1S/C10H10ClNO/c1-8(13)12-6-5-9-3-2-4-10(11)7-9/h2-7H,1H3,(H,12,13)/b6-5+

InChIKey

BYMLSENWIDJAEJ-AATRIKPKSA-N

Compound name

N-[(E)-2-(3-chlorophenyl)ethenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 195.04509 Da
Monoisotopic Mass: 1.9
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]+	196.052366	140.4
[M+Na]+	218.034308	148.7
[M-H]-	194.037814	144.1
[M+NH4]+	213.078913	160.6
[M+K]+	234.008248	144.2
[M+H-H2O]+	178.042350	135.5
[M+HCOO]-	240.043291	160.8
[M+CH3COO]-	254.058941	183.9
[M+Na-2H]-	216.019756	145.9
[M]+	195.04454142	141.5
[M]-	195.04563858	141.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.