CID 52317084

1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride

Structural Information

Molecular Formula

C₁₀H₁₈N₄O

SMILES

CCC1=NC(=NO1)CN2CCCNCC2

InChI

InChI=1S/C10H18N4O/c1-2-10-12-9(13-15-10)8-14-6-3-4-11-5-7-14/h11H,2-8H2,1H3

InChIKey

PTFRHAMKQKTEMK-UHFFFAOYSA-N

Compound name

3-(1,4-diazepan-1-ylmethyl)-5-ethyl-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.14806 Da
Monoisotopic Mass: 0.5
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]+	211.155336	145.9
[M+Na]+	233.137278	150.4
[M-H]-	209.140784	146.9
[M+NH4]+	228.181883	157.6
[M+K]+	249.111218	151.9
[M+H-H2O]+	193.145320	134.4
[M+HCOO]-	255.146261	160.0
[M+CH3COO]-	269.161911	155.5
[M+Na-2H]-	231.122726	149.1
[M]+	210.14751142	139.6
[M]-	210.14860858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.