CID 81603

7173-57-1

Structural Information

Molecular Formula

C₁₁H₂₆N₂

SMILES

CCCCCCCCNCCCN

InChI

InChI=1S/C11H26N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-12H2,1H3

InChIKey

KPZNJYFFUWANHA-UHFFFAOYSA-N

Compound name

N'-octylpropane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 300
Patents: 186.2096 Da
Monoisotopic Mass: 2.6
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]+	187.21688	149.2
[M+Na]+	209.19882	152.6
[M-H]-	185.20232	147.9
[M+NH4]+	204.24342	168.3
[M+K]+	225.17276	150.6
[M+H-H2O]+	169.20686	142.9
[M+HCOO]-	231.20780	172.7
[M+CH3COO]-	245.22345	191.4
[M+Na-2H]-	207.18427	153.0
[M]+	186.20905	149.7
[M]-	186.21015	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe