CID 557672

8-oxabicyclo[3.2.1]oct-6-en-3-one

Structural Information

Molecular Formula

C₇H₈O₂

SMILES

C1C2C=CC(O2)CC1=O

InChI

InChI=1S/C7H8O2/c8-5-3-6-1-2-7(4-5)9-6/h1-2,6-7H,3-4H2

InChIKey

DJXYBPVHUSVRLJ-UHFFFAOYSA-N

Compound name

8-oxabicyclo[3.2.1]oct-6-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 131
Patents: 124.05243 Da
Monoisotopic Mass: -0.2
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]+	125.05971	120.0
[M+Na]+	147.04165	128.3
[M-H]-	123.04515	123.7
[M+NH4]+	142.08625	144.5
[M+K]+	163.01559	128.1
[M+H-H2O]+	107.04969	116.0
[M+HCOO]-	169.05063	141.1
[M+CH3COO]-	183.06628	169.2
[M+Na-2H]-	145.02710	128.4
[M]+	124.05188	119.6
[M]-	124.05298	119.6

Literature stripe

literature stripe

Patent stripe

patents stripe