CID 111396

Einecs 272-560-6

Structural Information

Molecular Formula

C₁₄H₃₂N₂O

SMILES

CCCCC(CC)COCCCNCCCN

InChI

InChI=1S/C14H32N2O/c1-3-5-8-14(4-2)13-17-12-7-11-16-10-6-9-15/h14,16H,3-13,15H2,1-2H3

InChIKey

BUTDSIPPSDVHKV-UHFFFAOYSA-N

Compound name

N'-[3-(2-ethylhexoxy)propyl]propane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 244.25146 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]+	245.25874	166.7
[M+Na]+	267.24068	168.6
[M-H]-	243.24418	164.9
[M+NH4]+	262.28528	183.4
[M+K]+	283.21462	166.8
[M+H-H2O]+	227.24872	159.7
[M+HCOO]-	289.24966	188.5
[M+CH3COO]-	303.26531	203.3
[M+Na-2H]-	265.22613	167.6
[M]+	244.25091	169.1
[M]-	244.25201	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe