CID 47382

N-ethyl-4-propyl-4-heptanamine hydrochloride

Structural Information

Molecular Formula

C₁₂H₂₇N

SMILES

CCCC(CCC)(CCC)NCC

InChI

InChI=1S/C12H27N/c1-5-9-12(10-6-2,11-7-3)13-8-4/h13H,5-11H2,1-4H3

InChIKey

RJWSUDHKAMWWDK-UHFFFAOYSA-N

Compound name

N-ethyl-4-propylheptan-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 185.21436 Da
Monoisotopic Mass: 3.8
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]+	186.22164	150.5
[M+Na]+	208.20358	154.8
[M-H]-	184.20708	149.9
[M+NH4]+	203.24818	170.5
[M+K]+	224.17752	153.4
[M+H-H2O]+	168.21162	145.3
[M+HCOO]-	230.21256	171.8
[M+CH3COO]-	244.22821	190.6
[M+Na-2H]-	206.18903	155.2
[M]+	185.21381	152.8
[M]-	185.21491	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe