CID 140084

Bicyclo[3.3.1]nonane-2,6-dione

Structural Information

Molecular Formula
C9H12O2
SMILES
C1CC(=O)C2CCC(=O)C1C2
InChI
InChI=1S/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2
InChIKey
QWNPVTXLBMSEPN-UHFFFAOYSA-N
Compound name
bicyclo[3.3.1]nonane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

52
Patents

152.08372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 128.8
[M+Na]+ 175.07294 135.2
[M-H]- 151.07644 131.3
[M+NH4]+ 170.11754 151.6
[M+K]+ 191.04688 133.4
[M+H-H2O]+ 135.08098 124.0
[M+HCOO]- 197.08192 146.6
[M+CH3COO]- 211.09757 176.4
[M+Na-2H]- 173.05839 135.1
[M]+ 152.08317 124.5
[M]- 152.08427 124.5
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

No patent data available for this compound.