CID 3829104

2-chloro-n-(3-oxo-1-phenylbutan-2-yl)acetamide

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₂

SMILES

CC(=O)C(CC1=CC=CC=C1)NC(=O)CCl

InChI

InChI=1S/C12H14ClNO2/c1-9(15)11(14-12(16)8-13)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,16)

InChIKey

ZWSFVDCOYNLKDQ-UHFFFAOYSA-N

Compound name

2-chloro-N-(3-oxo-1-phenylbutan-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 239.0713 Da
Monoisotopic Mass: 1.9
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]+	240.078576	152.9
[M+Na]+	262.060518	158.8
[M-H]-	238.064024	156.0
[M+NH4]+	257.105123	170.7
[M+K]+	278.034458	155.3
[M+H-H2O]+	222.068560	147.3
[M+HCOO]-	284.069501	170.9
[M+CH3COO]-	298.085151	193.2
[M+Na-2H]-	260.045966	155.6
[M]+	239.07075142	154.8
[M]-	239.07184858	154.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.