CID 567658

Oxepane-2,7-dione

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

C1CCC(=O)OC(=O)C1

InChI

InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2

InChIKey

JPSKCQCQZUGWNM-UHFFFAOYSA-N

Compound name

oxepane-2,7-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 11484
Patents: 128.04735 Da
Monoisotopic Mass: 0.3
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	115.9
[M+Na]+	151.036568	120.7
[M-H]-	127.040074	120.9
[M+NH4]+	146.081173	135.0
[M+K]+	167.010508	125.9
[M+H-H2O]+	111.044610	111.7
[M+HCOO]-	173.045551	136.4
[M+CH3COO]-	187.061201	171.3
[M+Na-2H]-	149.022016	123.0
[M]+	128.04680142	111.2
[M]-	128.04789858	111.2

Literature stripe

literature stripe

Patent stripe

patents stripe