CID 412465

P-propionotoluidide, 3'-chloro-3-propylamino-, hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₉ClN₂O

SMILES

CCCNCCC(=O)NC1=CC(=C(C=C1)C)Cl

InChI

InChI=1S/C13H19ClN2O/c1-3-7-15-8-6-13(17)16-11-5-4-10(2)12(14)9-11/h4-5,9,15H,3,6-8H2,1-2H3,(H,16,17)

InChIKey

PRVUMXOAJVLLLA-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-methylphenyl)-3-(propylamino)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 254.11859 Da
Monoisotopic Mass: 3.6
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]+	255.125866	159.8
[M+Na]+	277.107808	166.5
[M-H]-	253.111314	163.1
[M+NH4]+	272.152413	177.5
[M+K]+	293.081748	161.8
[M+H-H2O]+	237.115850	153.9
[M+HCOO]-	299.116791	179.9
[M+CH3COO]-	313.132441	200.6
[M+Na-2H]-	275.093256	163.1
[M]+	254.11804142	162.4
[M]-	254.11913858	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.