CID 41447

6567-98-2

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CC2CC3C(C2C1)O3

InChI

InChI=1S/C8H12O/c1-2-5-4-7-8(9-7)6(5)3-1/h5-8H,1-4H2

InChIKey

WMSIDAPKDOLAKY-UHFFFAOYSA-N

Compound name

3-oxatricyclo[4.3.0.02,4]nonane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 124.08881 Da
Monoisotopic Mass: 1.8
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]+	125.096086	124.2
[M+Na]+	147.078028	134.3
[M-H]-	123.081534	130.8
[M+NH4]+	142.122633	145.7
[M+K]+	163.051968	132.6
[M+H-H2O]+	107.086070	120.0
[M+HCOO]-	169.087011	144.5
[M+CH3COO]-	183.102661	138.8
[M+Na-2H]-	145.063476	130.2
[M]+	124.08826142	125.8
[M]-	124.08935858	125.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe