CID 206086

Brn 0776662

Structural Information

Molecular Formula

C₆H₉N₃O₂

SMILES

CCCC(=O)C1=NOC(=N1)N

InChI

InChI=1S/C6H9N3O2/c1-2-3-4(10)5-8-6(7)11-9-5/h2-3H2,1H3,(H2,7,8,9)

InChIKey

DQNKOXLVGDTVAN-UHFFFAOYSA-N

Compound name

1-(5-amino-1,2,4-oxadiazol-3-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 155.06947 Da
Monoisotopic Mass: 0.6
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]+	156.07675	131.0
[M+Na]+	178.05869	139.6
[M-H]-	154.06219	132.5
[M+NH4]+	173.10329	149.3
[M+K]+	194.03263	139.8
[M+H-H2O]+	138.06673	123.8
[M+HCOO]-	200.06767	153.7
[M+CH3COO]-	214.08332	177.0
[M+Na-2H]-	176.04414	136.5
[M]+	155.06892	132.2
[M]-	155.07002	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe