CID 110842

3-methyl-1-phenethylbutylamine

Structural Information

Molecular Formula

C₁₃H₂₁N

SMILES

CC(C)CC(CCC1=CC=CC=C1)N

InChI

InChI=1S/C13H21N/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10,14H2,1-2H3

InChIKey

CRTSWORLYAUHOJ-UHFFFAOYSA-N

Compound name

5-methyl-1-phenylhexan-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 191.1674 Da
Monoisotopic Mass: 3.4
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	147.4
[M+Na]+	214.15662	158.4
[M+NH4]+	209.20122	156.1
[M+K]+	230.13056	151.5
[M-H]-	190.16012	150.4
[M+Na-2H]-	212.14207	153.7
[M]+	191.16685	149.7
[M]-	191.16795	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe