CID 21674810

22262-61-9

Structural Information

Molecular Formula
C11H16O3
SMILES
COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O
InChI
InChI=1S/C11H16O3/c1-14-11(13)9-5-7-3-2-4-8(6-9)10(7)12/h7-9H,2-6H2,1H3/t7-,8+,9?
InChIKey
LPOQWKGXUZCSIW-JVHMLUBASA-N
Compound name
methyl (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

196.10994 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 141.4
[M+Na]+ 219.099158 146.6
[M-H]- 195.102664 143.5
[M+NH4]+ 214.143763 162.4
[M+K]+ 235.073098 145.3
[M+H-H2O]+ 179.107200 136.2
[M+HCOO]- 241.108141 157.7
[M+CH3COO]- 255.123791 184.8
[M+Na-2H]- 217.084606 145.4
[M]+ 196.10939142 138.6
[M]- 196.11048858 138.6
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