CID 2277

Azepexole

Structural Information

Molecular Formula

C₉H₁₅N₃O

SMILES

CCN1CCC2=C(CC1)OC(=N2)N

InChI

InChI=1S/C9H15N3O/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7/h2-6H2,1H3,(H2,10,11)

InChIKey

ZNXAJGZPUQOEDZ-UHFFFAOYSA-N

Compound name

6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 228
References: 516
Patents: 181.1215 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]+	182.12878	136.6
[M+Na]+	204.11072	143.0
[M-H]-	180.11422	139.8
[M+NH4]+	199.15532	154.0
[M+K]+	220.08466	145.3
[M+H-H2O]+	164.11876	128.9
[M+HCOO]-	226.11970	155.4
[M+CH3COO]-	240.13535	148.7
[M+Na-2H]-	202.09617	141.7
[M]+	181.12095	132.2
[M]-	181.12205	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe