CID 8924

Bis(hexamethylene)triamine

Structural Information

Molecular Formula

C₁₂H₂₉N₃

SMILES

C(CCCNCCCCCCN)CCN

InChI

InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2

InChIKey

MRNZSTMRDWRNNR-UHFFFAOYSA-N

Compound name

N'-(6-aminohexyl)hexane-1,6-diamine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 7
References: 17412
Patents: 215.23615 Da
Monoisotopic Mass: 0.8
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]+	216.24343	155.9
[M+Na]+	238.22537	157.9
[M-H]-	214.22887	153.7
[M+NH4]+	233.26997	173.1
[M+K]+	254.19931	155.4
[M+H-H2O]+	198.23341	148.8
[M+HCOO]-	260.23435	179.4
[M+CH3COO]-	274.25000	198.9
[M+Na-2H]-	236.21082	158.4
[M]+	215.23560	154.9
[M]-	215.23670	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe