CID 3062199

3-chloro-n-(1-phenylpropyl)propanamide

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

CCC(C1=CC=CC=C1)NC(=O)CCCl

InChI

InChI=1S/C12H16ClNO/c1-2-11(14-12(15)8-9-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)

InChIKey

SNWPFZNJXVWEBY-UHFFFAOYSA-N

Compound name

3-chloro-N-(1-phenylpropyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.09204 Da
Monoisotopic Mass: 2.5
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]+	226.099316	151.3
[M+Na]+	248.081258	157.2
[M-H]-	224.084764	154.3
[M+NH4]+	243.125863	169.9
[M+K]+	264.055198	153.3
[M+H-H2O]+	208.089300	145.7
[M+HCOO]-	270.090241	169.8
[M+CH3COO]-	284.105891	191.2
[M+Na-2H]-	246.066706	155.2
[M]+	225.09149142	153.0
[M]-	225.09258858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.