CID 97036321

62936-77-0

Structural Information

Molecular Formula
C10H14O4
SMILES
COC(=O)C1C[C@@H]2COC[C@H](C1)C2=O
InChI
InChI=1S/C10H14O4/c1-13-10(12)6-2-7-4-14-5-8(3-6)9(7)11/h6-8H,2-5H2,1H3/t6?,7-,8+
InChIKey
DSUVBQLGYGGODF-IEESLHIDSA-N
Compound name
methyl (1R,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.0892 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 139.3
[M+Na]+ 221.078418 145.0
[M-H]- 197.081924 142.2
[M+NH4]+ 216.123023 158.8
[M+K]+ 237.052358 145.5
[M+H-H2O]+ 181.086460 134.1
[M+HCOO]- 243.087401 155.2
[M+CH3COO]- 257.103051 184.0
[M+Na-2H]- 219.063866 144.9
[M]+ 198.08865142 138.3
[M]- 198.08974858 138.3
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.