CID 152647

23609-20-3

Structural Information

Molecular Formula

C₁₁H₁₄N₂O

SMILES

CCOC1=CC=C(C=C1)NCCC#N

InChI

InChI=1S/C11H14N2O/c1-2-14-11-6-4-10(5-7-11)13-9-3-8-12/h4-7,13H,2-3,9H2,1H3

InChIKey

YVJDQKHVINLCOY-UHFFFAOYSA-N

Compound name

3-(4-ethoxyanilino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 190.11061 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]+	191.11789	142.1
[M+Na]+	213.09983	150.8
[M-H]-	189.10333	145.1
[M+NH4]+	208.14443	159.5
[M+K]+	229.07377	147.9
[M+H-H2O]+	173.10787	129.3
[M+HCOO]-	235.10881	163.4
[M+CH3COO]-	249.12446	198.3
[M+Na-2H]-	211.08528	148.3
[M]+	190.11006	138.5
[M]-	190.11116	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe