CID 165639088

En300-33039515

Structural Information

Molecular Formula
C9H12O4
SMILES
COC(=O)[C@H]1[C@@H]2C[C@@H](CC2=O)CO1
InChI
InChI=1S/C9H12O4/c1-12-9(11)8-6-2-5(4-13-8)3-7(6)10/h5-6,8H,2-4H2,1H3/t5-,6+,8+/m0/s1
InChIKey
VWXNSLRZYAPTKQ-SHYZEUOFSA-N
Compound name
methyl (1S,2R,5S)-7-oxo-3-oxabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 136.0
[M+Na]+ 207.06278 143.1
[M-H]- 183.06628 139.4
[M+NH4]+ 202.10738 158.0
[M+K]+ 223.03672 143.5
[M+H-H2O]+ 167.07082 131.9
[M+HCOO]- 229.07176 154.4
[M+CH3COO]- 243.08741 180.4
[M+Na-2H]- 205.04823 140.7
[M]+ 184.07301 136.7
[M]- 184.07411 136.7
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.