CID 114486

13281-06-6

Structural Information

Molecular Formula

C₁₁H₂₆N₂

SMILES

CCCCC(CC)CNCCCN

InChI

InChI=1S/C11H26N2/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11,13H,3-10,12H2,1-2H3

InChIKey

XKXKBRKXBRLPNS-UHFFFAOYSA-N

Compound name

N'-(2-ethylhexyl)propane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 560
Patents: 186.2096 Da
Monoisotopic Mass: 2.3
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]+	187.216876	150.6
[M+Na]+	209.198818	153.8
[M-H]-	185.202324	149.4
[M+NH4]+	204.243423	169.7
[M+K]+	225.172758	152.3
[M+H-H2O]+	169.206860	144.4
[M+HCOO]-	231.207801	173.1
[M+CH3COO]-	245.223451	192.2
[M+Na-2H]-	207.184266	153.0
[M]+	186.20905142	150.4
[M]-	186.21014858	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe