CID 207071

29122-51-8

Structural Information

Molecular Formula

C₁₄H₂₂ClNO

SMILES

CCC(C)C(CN)C1=C(C=CC(=C1)Cl)OCC

InChI

InChI=1S/C14H22ClNO/c1-4-10(3)13(9-16)12-8-11(15)6-7-14(12)17-5-2/h6-8,10,13H,4-5,9,16H2,1-3H3

InChIKey

OYNNTZYDLDUGIK-UHFFFAOYSA-N

Compound name

2-(5-chloro-2-ethoxyphenyl)-3-methylpentan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 255.13899 Da
Monoisotopic Mass: 3.9
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]+	256.146266	161.2
[M+Na]+	278.128208	167.8
[M-H]-	254.131714	164.0
[M+NH4]+	273.172813	179.0
[M+K]+	294.102148	163.7
[M+H-H2O]+	238.136250	155.7
[M+HCOO]-	300.137191	178.2
[M+CH3COO]-	314.152841	200.4
[M+Na-2H]-	276.113656	161.5
[M]+	255.13844142	164.2
[M]-	255.13953858	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe