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 (1S,5R)-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]+ 199.09648 139.3
[M+Na]+ 221.07842 145.0
[M-H]- 197.08192 142.2
[M+NH4]+ 216.12302 158.8
[M+K]+ 237.05236 145.5
[M+H-H2O]+ 181.08646 134.1
[M+HCOO]- 243.08740 155.2
[M+CH3COO]- 257.10305 184.0
[M+Na-2H]- 219.06387 144.9
[M]+ 198.08865 138.3
[M]- 198.08975 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.