CID 549437

9-oxabicyclo[3.3.1]nonan-2-one

Structural Information

Molecular Formula
C8H12O2
SMILES
C1CC2CCC(=O)C(C1)O2
InChI
InChI=1S/C8H12O2/c9-7-5-4-6-2-1-3-8(7)10-6/h6,8H,1-5H2
InChIKey
FGSALDZIFPWDJK-UHFFFAOYSA-N
Compound name
9-oxabicyclo[3.3.1]nonan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

140.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 125.5
[M+Na]+ 163.072938 131.2
[M-H]- 139.076444 128.4
[M+NH4]+ 158.117543 147.3
[M+K]+ 179.046878 131.2
[M+H-H2O]+ 123.080980 120.5
[M+HCOO]- 185.081921 142.6
[M+CH3COO]- 199.097571 173.0
[M+Na-2H]- 161.058386 133.9
[M]+ 140.08317142 121.8
[M]- 140.08426858 121.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe