CID 240404

3-chloro-n-phenylpropanamide

Structural Information

Molecular Formula

C₉H₁₀ClNO

SMILES

C1=CC=C(C=C1)NC(=O)CCCl

InChI

InChI=1S/C9H10ClNO/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)

InChIKey

FRXJYUFHAXXSAL-UHFFFAOYSA-N

Compound name

3-chloro-N-phenylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 224
Patents: 183.04509 Da
Monoisotopic Mass: 1.7
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]+	184.05237	137.1
[M+Na]+	206.03431	144.5
[M-H]-	182.03781	140.4
[M+NH4]+	201.07891	157.4
[M+K]+	222.00825	140.8
[M+H-H2O]+	166.04235	131.9
[M+HCOO]-	228.04329	157.5
[M+CH3COO]-	242.05894	181.3
[M+Na-2H]-	204.01976	143.8
[M]+	183.04454	138.2
[M]-	183.04564	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe