CID 77847

4182-44-9

Structural Information

Molecular Formula

C₁₆H₃₇N₃

SMILES

CCCCCCCCCCCCN(CCN)CCN

InChI

InChI=1S/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17)16-13-18/h2-18H2,1H3

InChIKey

BRNPMBFYMPUNSK-UHFFFAOYSA-N

Compound name

N'-(2-aminoethyl)-N'-dodecylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 271.29874 Da
Monoisotopic Mass: 4.0
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]+	272.30602	175.3
[M+Na]+	294.28796	175.9
[M-H]-	270.29146	173.9
[M+NH4]+	289.33256	191.0
[M+K]+	310.26190	173.8
[M+H-H2O]+	254.29600	167.3
[M+HCOO]-	316.29694	198.0
[M+CH3COO]-	330.31259	214.3
[M+Na-2H]-	292.27341	174.9
[M]+	271.29819	177.1
[M]-	271.29929	177.1

Literature stripe

literature stripe

Patent stripe

patents stripe