CID 82418956

3-aminooxan-4-one hydrochloride

Structural Information

Molecular Formula

SMILES

C1COCC(C1=O)N

InChI

InChI=1S/C5H9NO2/c6-4-3-8-2-1-5(4)7/h4H,1-3,6H2

InChIKey

NVVVYJTWRYTNLG-UHFFFAOYSA-N

Compound name

3-aminooxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 115.06333 Da
Monoisotopic Mass: -1.3
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]+	116.07061	120.6
[M+Na]+	138.05255	127.0
[M-H]-	114.05605	124.2
[M+NH4]+	133.09715	141.3
[M+K]+	154.02649	127.6
[M+H-H2O]+	98.060590	115.4
[M+HCOO]-	160.06153	142.2
[M+CH3COO]-	174.07718	168.6
[M+Na-2H]-	136.03800	127.5
[M]+	115.06278	116.2
[M]-	115.06388	116.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe