CID 10975499

53716-82-8

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

C1CC(=O)[C@@H]2OC[C@H]1O2

InChI

InChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h4,6H,1-3H2/t4-,6+/m0/s1

InChIKey

WHIRALQRTSITMI-UJURSFKZSA-N

Compound name

(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1095
Patents: 128.04735 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]+	129.054626	119.8
[M+Na]+	151.036568	127.4
[M-H]-	127.040074	123.9
[M+NH4]+	146.081173	142.7
[M+K]+	167.010508	129.1
[M+H-H2O]+	111.044610	116.1
[M+HCOO]-	173.045551	139.0
[M+CH3COO]-	187.061201	168.8
[M+Na-2H]-	149.022016	128.7
[M]+	128.04680142	119.6
[M]-	128.04789858	119.6

Literature stripe

literature stripe

Patent stripe

patents stripe