CID 91984

56038-89-2

Structural Information

Molecular Formula

C₁₃H₂₁N

SMILES

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

InChI

InChI=1S/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3

InChIKey

ZOTRFGNOTDLOAU-UHFFFAOYSA-N

Compound name

3,4-dimethyl-N-pentan-3-ylaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 50
Patents: 191.1674 Da
Monoisotopic Mass: 5.0
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	146.0
[M+Na]+	214.15662	152.5
[M-H]-	190.16012	149.6
[M+NH4]+	209.20122	165.9
[M+K]+	230.13056	150.1
[M+H-H2O]+	174.16466	140.0
[M+HCOO]-	236.16560	169.3
[M+CH3COO]-	250.18125	191.4
[M+Na-2H]-	212.14207	149.7
[M]+	191.16685	146.8
[M]-	191.16795	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe