CID 12803676

2-oxabicyclo[3.2.1]octan-3-one

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

C1CC2CC1CC(=O)O2

InChI

InChI=1S/C7H10O2/c8-7-4-5-1-2-6(3-5)9-7/h5-6H,1-4H2

InChIKey

JCYLVLDCMAUAKJ-UHFFFAOYSA-N

Compound name

2-oxabicyclo[3.2.1]octan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 100
Patents: 126.06808 Da
Monoisotopic Mass: 1.0
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]+	127.07536	123.1
[M+Na]+	149.05730	133.6
[M+NH4]+	144.10190	133.1
[M+K]+	165.03124	129.8
[M-H]-	125.06080	125.3
[M+Na-2H]-	147.04275	125.6
[M]+	126.06753	125.0
[M]-	126.06863	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe