CID 20267680

Hexamethylene adipamide

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₂

SMILES

C1CCCN(CC1)C(=O)CCCCC(=O)N

InChI

InChI=1S/C12H22N2O2/c13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14/h1-10H2,(H2,13,15)

InChIKey

CSJJNGBTPIRXBE-UHFFFAOYSA-N

Compound name

6-(azepan-1-yl)-6-oxohexanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9943
Patents: 226.16812 Da
Monoisotopic Mass: 0.4
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]+	227.175396	149.9
[M+Na]+	249.157338	150.5
[M-H]-	225.160844	151.2
[M+NH4]+	244.201943	164.4
[M+K]+	265.131278	153.8
[M+H-H2O]+	209.165380	142.4
[M+HCOO]-	271.166321	166.5
[M+CH3COO]-	285.181971	192.9
[M+Na-2H]-	247.142786	150.5
[M]+	226.16757142	142.6
[M]-	226.16866858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe