CID 9234

7-oxabicyclo[2.2.1]heptane

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

C1CC2CCC1O2

InChI

InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2

InChIKey

YPWFNLSXQIGJCK-UHFFFAOYSA-N

Compound name

7-oxabicyclo[2.2.1]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 8747
Patents: 98.073166 Da
Monoisotopic Mass: 1.2
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]+	99.080442	117.9
[M+Na]+	121.06238	125.2
[M-H]-	97.065890	121.2
[M+NH4]+	116.10699	144.9
[M+K]+	137.03632	125.7
[M+H-H2O]+	81.070426	114.4
[M+HCOO]-	143.07137	139.5
[M+CH3COO]-	157.08702	132.9
[M+Na-2H]-	119.04783	124.8
[M]+	98.072617	116.6
[M]-	98.073715	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe