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

2
Annotation Hits: 0
References: 576
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]+	187.21688	150.6
[M+Na]+	209.19882	153.8
[M-H]-	185.20232	149.4
[M+NH4]+	204.24342	169.7
[M+K]+	225.17276	152.3
[M+H-H2O]+	169.20686	144.4
[M+HCOO]-	231.20780	173.1
[M+CH3COO]-	245.22345	192.2
[M+Na-2H]-	207.18427	153.0
[M]+	186.20905	150.4
[M]-	186.21015	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe