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

53
Patents

152.08372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 128.8
[M+Na]+ 175.072938 135.2
[M-H]- 151.076444 131.3
[M+NH4]+ 170.117543 151.6
[M+K]+ 191.046878 133.4
[M+H-H2O]+ 135.080980 124.0
[M+HCOO]- 197.081921 146.6
[M+CH3COO]- 211.097571 176.4
[M+Na-2H]- 173.058386 135.1
[M]+ 152.08317142 124.5
[M]- 152.08426858 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

literature stripe

Patent stripe

patents stripe