CID 457598

90390-00-4

Structural Information

Molecular Formula

C₁₂H₁₆N₂

SMILES

CCCCNCC1=CC(=CC=C1)C#N

InChI

InChI=1S/C12H16N2/c1-2-3-7-14-10-12-6-4-5-11(8-12)9-13/h4-6,8,14H,2-3,7,10H2,1H3

InChIKey

NRMAIIDKOGFGEJ-UHFFFAOYSA-N

Compound name

3-(butylaminomethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 188.13135 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]+	189.138626	143.7
[M+Na]+	211.120568	152.1
[M-H]-	187.124074	146.6
[M+NH4]+	206.165173	161.3
[M+K]+	227.094508	148.4
[M+H-H2O]+	171.128610	131.0
[M+HCOO]-	233.129551	164.6
[M+CH3COO]-	247.145201	199.2
[M+Na-2H]-	209.106016	149.4
[M]+	188.13080142	139.2
[M]-	188.13189858	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe