CID 12249159

N,n-dibutyl-4-ethynylaniline

Structural Information

Molecular Formula

C₁₆H₂₃N

SMILES

CCCCN(CCCC)C1=CC=C(C=C1)C#C

InChI

InChI=1S/C16H23N/c1-4-7-13-17(14-8-5-2)16-11-9-15(6-3)10-12-16/h3,9-12H,4-5,7-8,13-14H2,1-2H3

InChIKey

GYEJUFWGFHPFAR-UHFFFAOYSA-N

Compound name

N,N-dibutyl-4-ethynylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 229.18304 Da
Monoisotopic Mass: 4.8
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]+	230.190316	156.2
[M+Na]+	252.172258	163.8
[M-H]-	228.175764	158.7
[M+NH4]+	247.216863	172.7
[M+K]+	268.146198	159.4
[M+H-H2O]+	212.180300	143.3
[M+HCOO]-	274.181241	174.2
[M+CH3COO]-	288.196891	206.5
[M+Na-2H]-	250.157706	158.7
[M]+	229.18249142	153.2
[M]-	229.18358858	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe