CID 11311250

131550-06-6

Structural Information

Molecular Formula
C13H14O5
SMILES
COC(=O)[C@@H]1[C@@H]2[C@H](O1)CO[C@@H](O2)C3=CC=CC=C3
InChI
InChI=1S/C13H14O5/c1-15-12(14)11-10-9(17-11)7-16-13(18-10)8-5-3-2-4-6-8/h2-6,9-11,13H,7H2,1H3/t9-,10+,11+,13+/m1/s1
InChIKey
YLWSGWORUDULID-BLFANLJRSA-N
Compound name
methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.08412 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 143.1
[M+Na]+ 273.07334 148.2
[M-H]- 249.07684 152.1
[M+NH4]+ 268.11794 150.8
[M+K]+ 289.04728 154.2
[M+H-H2O]+ 233.08138 131.4
[M+HCOO]- 295.08232 159.3
[M+CH3COO]- 309.09797 195.7
[M+Na-2H]- 271.05879 150.6
[M]+ 250.08357 154.4
[M]- 250.08467 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.