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

9
Patents

140.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 125.5
[M+Na]+ 163.07294 131.2
[M-H]- 139.07644 128.4
[M+NH4]+ 158.11754 147.3
[M+K]+ 179.04688 131.2
[M+H-H2O]+ 123.08098 120.5
[M+HCOO]- 185.08192 142.6
[M+CH3COO]- 199.09757 173.0
[M+Na-2H]- 161.05839 133.9
[M]+ 140.08317 121.8
[M]- 140.08427 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