CID 4612707

2,3-dichloropropionanilide

Structural Information

Molecular Formula

C₉H₉Cl₂NO

SMILES

C1=CC=C(C=C1)NC(=O)C(CCl)Cl

InChI

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

InChIKey

TZDRAQXFGLPUPV-UHFFFAOYSA-N

Compound name

2,3-dichloro-N-phenylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 217.00612 Da
Monoisotopic Mass: 2.3
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]+	218.013396	142.9
[M+Na]+	239.995338	150.5
[M-H]-	215.998844	145.7
[M+NH4]+	235.039943	162.2
[M+K]+	255.969278	145.7
[M+H-H2O]+	200.003380	138.7
[M+HCOO]-	262.004321	157.4
[M+CH3COO]-	276.019971	186.8
[M+Na-2H]-	237.980786	147.7
[M]+	217.00557142	144.7
[M]-	217.00666858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe