CID 8995

148-87-8

Structural Information

Molecular Formula

C₁₁H₁₄N₂

SMILES

CCN(CCC#N)C1=CC=CC=C1

InChI

InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3

InChIKey

WYRNRZQRKCXPLA-UHFFFAOYSA-N

Compound name

3-(N-ethylanilino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 587
Patents: 174.11569 Da
Monoisotopic Mass: 2.6
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]+	175.122966	140.3
[M+Na]+	197.104908	148.4
[M-H]-	173.108414	144.3
[M+NH4]+	192.149513	158.7
[M+K]+	213.078848	146.0
[M+H-H2O]+	157.112950	127.2
[M+HCOO]-	219.113891	161.9
[M+CH3COO]-	233.129541	198.7
[M+Na-2H]-	195.090356	146.4
[M]+	174.11514142	136.2
[M]-	174.11623858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe