CID 5460915

Isolevoglucosenone

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

C1[C@@H]2C(=O)C=C[C@H](O1)O2

InChI

InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1

InChIKey

LCOGJKFAVXDKBI-PHDIDXHHSA-N

Compound name

(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 268
Patents: 126.03169 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]+	127.03897	119.6
[M+Na]+	149.02091	131.1
[M+NH4]+	144.06551	129.1
[M+K]+	164.99485	128.3
[M-H]-	125.02441	122.9
[M+Na-2H]-	147.00636	122.4
[M]+	126.03114	122.0
[M]-	126.03224	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe