CID 53488063

1342065-35-3

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC(=O)C1CC2CCC1O2

InChI

InChI=1S/C8H12O2/c1-5(9)7-4-6-2-3-8(7)10-6/h6-8H,2-4H2,1H3

InChIKey

AJENGVZEIVIXKF-UHFFFAOYSA-N

Compound name

1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 140.08372 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]+	141.090996	129.9
[M+Na]+	163.072938	137.1
[M-H]-	139.076444	133.3
[M+NH4]+	158.117543	155.3
[M+K]+	179.046878	137.3
[M+H-H2O]+	123.080980	126.4
[M+HCOO]-	185.081921	150.1
[M+CH3COO]-	199.097571	173.7
[M+Na-2H]-	161.058386	133.9
[M]+	140.08317142	129.7
[M]-	140.08426858	129.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe