CID 89163

N-cyanoethyl-n-acetoxyethylaniline

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂

SMILES

CC(=O)OCCN(CCC#N)C1=CC=CC=C1

InChI

InChI=1S/C13H16N2O2/c1-12(16)17-11-10-15(9-5-8-14)13-6-3-2-4-7-13/h2-4,6-7H,5,9-11H2,1H3

InChIKey

RRGWFPOSTSQIQE-UHFFFAOYSA-N

Compound name

2-[N-(2-cyanoethyl)anilino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 151
Patents: 232.12119 Da
Monoisotopic Mass: 1.4
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]+	233.128466	154.8
[M+Na]+	255.110408	162.0
[M-H]-	231.113914	158.4
[M+NH4]+	250.155013	170.8
[M+K]+	271.084348	160.1
[M+H-H2O]+	215.118450	141.0
[M+HCOO]-	277.119391	175.4
[M+CH3COO]-	291.135041	207.0
[M+Na-2H]-	253.095856	158.6
[M]+	232.12064142	152.5
[M]-	232.12173858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe