CID 3051356

Phenethylamine, beta-acetoxy-p-chloro-n,n-dimethyl-

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₂

SMILES

CC(=O)OC(CN(C)C)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H16ClNO2/c1-9(15)16-12(8-14(2)3)10-4-6-11(13)7-5-10/h4-7,12H,8H2,1-3H3

InChIKey

VYWOETMEDKILLC-UHFFFAOYSA-N

Compound name

[1-(4-chlorophenyl)-2-(dimethylamino)ethyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.08696 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]+	242.094236	153.0
[M+Na]+	264.076178	160.0
[M-H]-	240.079684	157.9
[M+NH4]+	259.120783	171.9
[M+K]+	280.050118	158.0
[M+H-H2O]+	224.084220	147.3
[M+HCOO]-	286.085161	172.3
[M+CH3COO]-	300.100811	197.8
[M+Na-2H]-	262.061626	155.5
[M]+	241.08641142	157.9
[M]-	241.08750858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.