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 (1R,5S)-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]+ 197.11722 141.4
[M+Na]+ 219.09916 146.6
[M-H]- 195.10266 143.5
[M+NH4]+ 214.14376 162.4
[M+K]+ 235.07310 145.3
[M+H-H2O]+ 179.10720 136.2
[M+HCOO]- 241.10814 157.7
[M+CH3COO]- 255.12379 184.8
[M+Na-2H]- 217.08461 145.4
[M]+ 196.10939 138.6
[M]- 196.11049 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