CID 21677765

En300-27686734

Structural Information

Molecular Formula
C11H16O3
SMILES
C[C@@]1(C[C@@H]2CC[C@H]1CC2=O)C(=O)OC
InChI
InChI=1S/C11H16O3/c1-11(10(13)14-2)6-7-3-4-8(11)5-9(7)12/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m0/s1
InChIKey
SIZDDQWQVOUEGQ-LAEOZQHASA-N
Compound name
methyl (1S,2S,4S)-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.11722 143.7
[M+Na]+ 219.09916 149.0
[M-H]- 195.10266 140.7
[M+NH4]+ 214.14376 169.6
[M+K]+ 235.07310 147.5
[M+H-H2O]+ 179.10720 139.8
[M+HCOO]- 241.10814 154.8
[M+CH3COO]- 255.12379 189.1
[M+Na-2H]- 217.08461 153.3
[M]+ 196.10939 146.4
[M]- 196.11049 146.4
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.