CID 3023553

N-butylbenzene-1,4-diamine

Structural Information

Molecular Formula

C₁₀H₁₆N₂

SMILES

CCCCNC1=CC=C(C=C1)N

InChI

InChI=1S/C10H16N2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,12H,2-3,8,11H2,1H3

InChIKey

PPPNUSFRWJVHQB-UHFFFAOYSA-N

Compound name

4-N-butylbenzene-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 788
Patents: 164.13135 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]+	165.138626	136.4
[M+Na]+	187.120568	142.6
[M-H]-	163.124074	139.4
[M+NH4]+	182.165173	156.5
[M+K]+	203.094508	140.0
[M+H-H2O]+	147.128610	130.1
[M+HCOO]-	209.129551	162.0
[M+CH3COO]-	223.145201	184.6
[M+Na-2H]-	185.106016	142.9
[M]+	164.13080142	134.5
[M]-	164.13189858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe