CID 602747

2-chloro-n-(3-chlorobenzyl)acetamide

Structural Information

Molecular Formula

C₉H₉Cl₂NO

SMILES

C1=CC(=CC(=C1)Cl)CNC(=O)CCl

InChI

InChI=1S/C9H9Cl2NO/c10-5-9(13)12-6-7-2-1-3-8(11)4-7/h1-4H,5-6H2,(H,12,13)

InChIKey

FWJMEAXKWGEGLQ-UHFFFAOYSA-N

Compound name

2-chloro-N-[(3-chlorophenyl)methyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 217.00612 Da
Monoisotopic Mass: 2.6
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]+	218.01340	142.8
[M+Na]+	239.99534	151.5
[M-H]-	215.99884	145.8
[M+NH4]+	235.03994	162.4
[M+K]+	255.96928	146.3
[M+H-H2O]+	200.00338	138.7
[M+HCOO]-	262.00432	158.1
[M+CH3COO]-	276.01997	187.1
[M+Na-2H]-	237.98079	148.0
[M]+	217.00557	145.4
[M]-	217.00667	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe