CID 90450

24298-17-7

Structural Information

Molecular Formula

C₂₇H₅₈N

SMILES

CCCCCCCC[N+](CCC)(CCCCCCCC)CCCCCCCC

InChI

InChI=1S/C27H58N/c1-5-9-12-15-18-21-25-28(24-8-4,26-22-19-16-13-10-6-2)27-23-20-17-14-11-7-3/h5-27H2,1-4H3/q+1

InChIKey

JQVDSCBBKYAPBH-UHFFFAOYSA-N

Compound name

trioctyl(propyl)azanium

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 635
Patents: 396.45694 Da
Monoisotopic Mass: 11.4
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]+	397.46422	216.2
[M+Na]+	419.44616	214.9
[M-H]-	395.44966	214.4
[M+NH4]+	414.49076	235.1
[M+K]+	435.42010	204.8
[M+H-H2O]+	379.45420	210.9
[M+HCOO]-	441.45514	253.4
[M+CH3COO]-	455.47079	232.1
[M+Na-2H]-	417.43161	215.9
[M]+	396.45639	224.5
[M]-	396.45749	224.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe