CID 417592

2-(4-butylphenyl)ethan-1-amine

Structural Information

Molecular Formula

C₁₂H₁₉N

SMILES

CCCCC1=CC=C(C=C1)CCN

InChI

InChI=1S/C12H19N/c1-2-3-4-11-5-7-12(8-6-11)9-10-13/h5-8H,2-4,9-10,13H2,1H3

InChIKey

ZWVAEXGUCYEOBM-UHFFFAOYSA-N

Compound name

2-(4-butylphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 177.15175 Da
Monoisotopic Mass: 3.1
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	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

No literature data available for this compound.

Patent stripe

patents stripe