CID 21623950

71832-34-3

Structural Information

Molecular Formula

C₁₃H₂₁N

SMILES

CC(C)CCC(C)NC1=CC=CC=C1

InChI

InChI=1S/C13H21N/c1-11(2)9-10-12(3)14-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3

InChIKey

HRCRVYGUWWYUHH-UHFFFAOYSA-N

Compound name

N-(5-methylhexan-2-yl)aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 191.1674 Da
Monoisotopic Mass: 4.4
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]+	192.17468	147.6
[M+Na]+	214.15662	151.9
[M-H]-	190.16012	150.5
[M+NH4]+	209.20122	166.8
[M+K]+	230.13056	149.9
[M+H-H2O]+	174.16466	141.1
[M+HCOO]-	236.16560	169.8
[M+CH3COO]-	250.18125	190.0
[M+Na-2H]-	212.14207	151.4
[M]+	191.16685	146.9
[M]-	191.16795	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe