CID 36382

4-hexylaniline

Structural Information

Molecular Formula

C₁₂H₁₉N

SMILES

CCCCCCC1=CC=C(C=C1)N

InChI

InChI=1S/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3

InChIKey

OVEMTTZEBOCJDV-UHFFFAOYSA-N

Compound name

4-hexylaniline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1052
Patents: 177.15175 Da
Monoisotopic Mass: 3.9
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	148.1
[M-H]-	176.144474	144.6
[M+NH4]+	195.185573	161.8
[M+K]+	216.114908	145.1
[M+H-H2O]+	160.149010	135.7
[M+HCOO]-	222.149951	165.8
[M+CH3COO]-	236.165601	185.7
[M+Na-2H]-	198.126416	147.0
[M]+	177.15120142	141.5
[M]-	177.15229858	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe