CID 118352

1-(dimethoxymethyl)hexahydro-1h-azepine

Structural Information

Molecular Formula

C₉H₁₉NO₂

SMILES

COC(N1CCCCCC1)OC

InChI

InChI=1S/C9H19NO2/c1-11-9(12-2)10-7-5-3-4-6-8-10/h9H,3-8H2,1-2H3

InChIKey

LNCAEXDPLKQRAU-UHFFFAOYSA-N

Compound name

1-(dimethoxymethyl)azepane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 23
Patents: 173.14159 Da
Monoisotopic Mass: 1.4
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]+	174.148866	133.8
[M+Na]+	196.130808	136.0
[M-H]-	172.134314	136.0
[M+NH4]+	191.175413	151.0
[M+K]+	212.104748	140.5
[M+H-H2O]+	156.138850	127.3
[M+HCOO]-	218.139791	151.5
[M+CH3COO]-	232.155441	181.9
[M+Na-2H]-	194.116256	137.8
[M]+	173.14104142	129.1
[M]-	173.14213858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe