CID 113349

92-64-8

Structural Information

Molecular Formula

C₁₁H₁₄N₂O

SMILES

C1=CC=C(C=C1)N(CCC#N)CCO

InChI

InChI=1S/C11H14N2O/c12-7-4-8-13(9-10-14)11-5-2-1-3-6-11/h1-3,5-6,14H,4,8-10H2

InChIKey

WZJJWQVBLSPALW-UHFFFAOYSA-N

Compound name

3-[N-(2-hydroxyethyl)anilino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 309
Patents: 190.11061 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]+	191.11789	144.0
[M+Na]+	213.09983	151.6
[M-H]-	189.10333	146.6
[M+NH4]+	208.14443	161.1
[M+K]+	229.07377	149.0
[M+H-H2O]+	173.10787	130.9
[M+HCOO]-	235.10881	164.4
[M+CH3COO]-	249.12446	198.1
[M+Na-2H]-	211.08528	149.6
[M]+	190.11006	139.4
[M]-	190.11116	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe