CID 3019623

Einecs 281-804-0

Structural Information

Molecular Formula

C₂₈H₆₁N₃

SMILES

CCCCCCCCNCCNCCN(CCCCCCCC)CCCCCCCC

InChI

InChI=1S/C28H61N3/c1-4-7-10-13-16-19-22-29-23-24-30-25-28-31(26-20-17-14-11-8-5-2)27-21-18-15-12-9-6-3/h29-30H,4-28H2,1-3H3

InChIKey

LXHBTTSMDMBMEG-UHFFFAOYSA-N

Compound name

N'-[2-(dioctylamino)ethyl]-N-octylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 439.48654 Da
Monoisotopic Mass: 9.7
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]+	440.493816	226.4
[M+Na]+	462.475758	221.9
[M-H]-	438.479264	223.6
[M+NH4]+	457.520363	254.1
[M+K]+	478.449698	217.5
[M+H-H2O]+	422.483800	216.1
[M+HCOO]-	484.484741	262.2
[M+CH3COO]-	498.500391	251.0
[M+Na-2H]-	460.461206	222.0
[M]+	439.48599142	234.8
[M]-	439.48708858	234.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.