CID 2800253

2-chloro-n-(3-ethynylphenyl)acetamide

Structural Information

Molecular Formula

C₁₀H₈ClNO

SMILES

C#CC1=CC(=CC=C1)NC(=O)CCl

InChI

InChI=1S/C10H8ClNO/c1-2-8-4-3-5-9(6-8)12-10(13)7-11/h1,3-6H,7H2,(H,12,13)

InChIKey

ATCNHUNGSIYWPU-UHFFFAOYSA-N

Compound name

2-chloro-N-(3-ethynylphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 193.02943 Da
Monoisotopic Mass: 2.2
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]+	194.036706	142.2
[M+Na]+	216.018648	153.0
[M-H]-	192.022154	144.4
[M+NH4]+	211.063253	160.2
[M+K]+	231.992588	147.1
[M+H-H2O]+	176.026690	131.4
[M+HCOO]-	238.027631	157.0
[M+CH3COO]-	252.043281	191.6
[M+Na-2H]-	214.004096	146.6
[M]+	193.02888142	137.9
[M]-	193.02997858	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe