CID 10975442

5-oxaspiro[2.4]heptan-4-one

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

C1CC12CCOC2=O

InChI

InChI=1S/C6H8O2/c7-5-6(1-2-6)3-4-8-5/h1-4H2

InChIKey

VPDLKQZGTPUSJG-UHFFFAOYSA-N

Compound name

5-oxaspiro[2.4]heptan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 112.05243 Da
Monoisotopic Mass: 0.5
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]+	113.05971	120.6
[M+Na]+	135.04165	130.9
[M-H]-	111.04515	128.2
[M+NH4]+	130.08625	141.0
[M+K]+	151.01559	131.2
[M+H-H2O]+	95.049690	116.4
[M+HCOO]-	157.05063	143.1
[M+CH3COO]-	171.06628	168.7
[M+Na-2H]-	133.02710	129.1
[M]+	112.05188	122.4
[M]-	112.05298	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe