CID 42116

57058-33-0

Structural Information

Molecular Formula

C₉H₁₀ClNO

SMILES

CC(=O)NCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C9H10ClNO/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3,(H,11,12)

InChIKey

WKBSEJMYQYVFJQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 151
Patents: 183.04509 Da
Monoisotopic Mass: 1.6
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]+	184.052366	136.6
[M+Na]+	206.034308	145.0
[M-H]-	182.037814	140.4
[M+NH4]+	201.078913	157.3
[M+K]+	222.008248	141.4
[M+H-H2O]+	166.042350	131.8
[M+HCOO]-	228.043291	157.1
[M+CH3COO]-	242.058941	182.4
[M+Na-2H]-	204.019756	142.7
[M]+	183.04454142	138.2
[M]-	183.04563858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe