CID 28422203

3-methyl-n-(pentan-3-yl)aniline

Structural Information

Molecular Formula

C₁₂H₁₉N

SMILES

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

InChI

InChI=1S/C12H19N/c1-4-11(5-2)13-12-8-6-7-10(3)9-12/h6-9,11,13H,4-5H2,1-3H3

InChIKey

IRKDDUZXXMWFQO-UHFFFAOYSA-N

Compound name

3-methyl-N-pentan-3-ylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 177.15175 Da
Monoisotopic Mass: 4.1
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]+	178.159026	141.9
[M+Na]+	200.140968	147.9
[M-H]-	176.144474	145.3
[M+NH4]+	195.185573	162.1
[M+K]+	216.114908	145.7
[M+H-H2O]+	160.149010	135.8
[M+HCOO]-	222.149951	165.5
[M+CH3COO]-	236.165601	187.2
[M+Na-2H]-	198.126416	146.9
[M]+	177.15120142	141.9
[M]-	177.15229858	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe