CID 853807

26320-49-0

Structural Information

Molecular Formula

C₉H₈Cl₃NO

SMILES

CCC(=O)NC1=CC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C9H8Cl3NO/c1-2-9(14)13-8-4-6(11)5(10)3-7(8)12/h3-4H,2H2,1H3,(H,13,14)

InChIKey

RCMIESDIVIZSDX-UHFFFAOYSA-N

Compound name

N-(2,4,5-trichlorophenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 250.96715 Da
Monoisotopic Mass: 3.5
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]+	251.97443	148.4
[M+Na]+	273.95637	158.7
[M-H]-	249.95987	150.8
[M+NH4]+	269.00097	167.1
[M+K]+	289.93031	152.8
[M+H-H2O]+	233.96441	145.5
[M+HCOO]-	295.96535	158.2
[M+CH3COO]-	309.98100	194.7
[M+Na-2H]-	271.94182	151.1
[M]+	250.96660	151.8
[M]-	250.96770	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe