CID 205267

17722-18-8

Structural Information

Molecular Formula

C₉H₉ClN₂O₂

SMILES

C1=CC(=CC=C1NC(=O)CC(=O)N)Cl

InChI

InChI=1S/C9H9ClN2O2/c10-6-1-3-7(4-2-6)12-9(14)5-8(11)13/h1-4H,5H2,(H2,11,13)(H,12,14)

InChIKey

ODEPPSLXVFSIRO-UHFFFAOYSA-N

Compound name

N'-(4-chlorophenyl)propanediamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.03525 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]+	213.042526	143.6
[M+Na]+	235.024468	151.1
[M-H]-	211.027974	147.0
[M+NH4]+	230.069073	162.3
[M+K]+	250.998408	147.5
[M+H-H2O]+	195.032510	138.3
[M+HCOO]-	257.033451	164.0
[M+CH3COO]-	271.049101	188.9
[M+Na-2H]-	233.009916	147.6
[M]+	212.03470142	143.6
[M]-	212.03579858	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe