CID 3084795

40645-89-4

Structural Information

Molecular Formula

C₆H₉Cl₂NO₂

SMILES

C(CCl)C(=O)NC(=O)CCCl

InChI

InChI=1S/C6H9Cl2NO2/c7-3-1-5(10)9-6(11)2-4-8/h1-4H2,(H,9,10,11)

InChIKey

AEDGUGLDMPHFDW-UHFFFAOYSA-N

Compound name

3-chloro-N-(3-chloropropanoyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.00104 Da
Monoisotopic Mass: 0.4
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]+	198.00832	138.3
[M+Na]+	219.99026	146.0
[M-H]-	195.99376	138.1
[M+NH4]+	215.03486	158.6
[M+K]+	235.96420	142.4
[M+H-H2O]+	179.99830	135.4
[M+HCOO]-	241.99924	152.6
[M+CH3COO]-	256.01489	183.1
[M+Na-2H]-	217.97571	141.9
[M]+	197.00049	141.5
[M]-	197.00159	141.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.