CID 54594762

1803587-96-3

Structural Information

Molecular Formula

C₆H₁₁NO₂

SMILES

C1C2COCC(O2)CN1

InChI

InChI=1S/C6H11NO2/c1-5-3-8-4-6(9-5)2-7-1/h5-7H,1-4H2

InChIKey

CGYYAUFHKJHMCK-UHFFFAOYSA-N

Compound name

3,9-dioxa-7-azabicyclo[3.3.1]nonane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 129.07898 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]+	130.08626	123.3
[M+Na]+	152.06820	128.3
[M-H]-	128.07170	123.8
[M+NH4]+	147.11280	141.9
[M+K]+	168.04214	129.3
[M+H-H2O]+	112.07624	117.4
[M+HCOO]-	174.07718	137.0
[M+CH3COO]-	188.09283	135.4
[M+Na-2H]-	150.05365	133.5
[M]+	129.07843	118.5
[M]-	129.07953	118.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe