CID 165892084

4-methyl-2-oxabicyclo[2.1.1]hexan-3-one

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CC12CC(C1)OC2=O

InChI

InChI=1S/C6H8O2/c1-6-2-4(3-6)8-5(6)7/h4H,2-3H2,1H3

InChIKey

ZTWOSKXNUYNXBV-UHFFFAOYSA-N

Compound name

4-methyl-2-oxabicyclo[2.1.1]hexan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 112.05243 Da
Monoisotopic Mass: 0.8
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	120.5
[M+Na]+	135.04165	128.7
[M-H]-	111.04515	123.2
[M+NH4]+	130.08625	144.8
[M+K]+	151.01559	131.4
[M+H-H2O]+	95.049690	115.5
[M+HCOO]-	157.05063	139.6
[M+CH3COO]-	171.06628	173.6
[M+Na-2H]-	133.02710	130.6
[M]+	112.05188	134.7
[M]-	112.05298	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.