CID 160117

Dihexamethylenecarbamide

Structural Information

Molecular Formula

C₁₃H₂₄N₂O

SMILES

C1CCCN(CC1)C(=O)N2CCCCCC2

InChI

InChI=1S/C13H24N2O/c16-13(14-9-5-1-2-6-10-14)15-11-7-3-4-8-12-15/h1-12H2

InChIKey

BZDSNHCMPJUKOY-UHFFFAOYSA-N

Compound name

bis(azepan-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 12
Patents: 224.18886 Da
Monoisotopic Mass: 2.1
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]+	225.196136	155.6
[M+Na]+	247.178078	157.0
[M-H]-	223.181584	159.9
[M+NH4]+	242.222683	167.4
[M+K]+	263.152018	158.8
[M+H-H2O]+	207.186120	147.8
[M+HCOO]-	269.187061	166.9
[M+CH3COO]-	283.202711	163.0
[M+Na-2H]-	245.163526	156.2
[M]+	224.18831142	143.8
[M]-	224.18940858	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe