CID 85313

Einecs 240-312-6

Structural Information

Molecular Formula

C₂₈H₆₁N₃

SMILES

CCCCCCCCNCCN(CCCCCCCC)CCNCCCCCCCC

InChI

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

InChIKey

RFINSRZFFYSEDU-UHFFFAOYSA-N

Compound name

N,N'-dioctyl-N'-[2-(octylamino)ethyl]ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
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

patents stripe