CID 3094

Dioctylamine

Structural Information

Molecular Formula

C₁₆H₃₅N

SMILES

CCCCCCCCNCCCCCCCC

InChI

InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3

InChIKey

LAWOZCWGWDVVSG-UHFFFAOYSA-N

Compound name

N-octyloctan-1-amine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 7
References: 34671
Patents: 241.27695 Da
Monoisotopic Mass: 6.6
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]+	242.28423	168.2
[M+Na]+	264.26617	170.3
[M-H]-	240.26967	166.5
[M+NH4]+	259.31077	185.7
[M+K]+	280.24011	167.5
[M+H-H2O]+	224.27421	161.5
[M+HCOO]-	286.27515	189.6
[M+CH3COO]-	300.29080	202.4
[M+Na-2H]-	262.25162	170.1
[M]+	241.27640	172.5
[M]-	241.27750	172.5

Literature stripe

literature stripe

Patent stripe

patents stripe