CID 81682

7261-59-8

Structural Information

Molecular Formula

C₁₂H₂₉N₃

SMILES

CCCCCCCCNCCNCCN

InChI

InChI=1S/C12H29N3/c1-2-3-4-5-6-7-9-14-11-12-15-10-8-13/h14-15H,2-13H2,1H3

InChIKey

YBUMEUMBIWOBBF-UHFFFAOYSA-N

Compound name

N'-[2-(octylamino)ethyl]ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 215.23615 Da
Monoisotopic Mass: 1.8
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]+	216.243426	155.9
[M+Na]+	238.225368	158.0
[M-H]-	214.228874	154.3
[M+NH4]+	233.269973	173.4
[M+K]+	254.199308	155.8
[M+H-H2O]+	198.233410	148.9
[M+HCOO]-	260.234351	180.1
[M+CH3COO]-	274.250001	199.5
[M+Na-2H]-	236.210816	159.5
[M]+	215.23560142	156.0
[M]-	215.23669858	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe