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]+ 251.091396 143.1
[M+Na]+ 273.073338 148.2
[M-H]- 249.076844 152.1
[M+NH4]+ 268.117943 150.8
[M+K]+ 289.047278 154.2
[M+H-H2O]+ 233.081380 131.4
[M+HCOO]- 295.082321 159.3
[M+CH3COO]- 309.097971 195.7
[M+Na-2H]- 271.058786 150.6
[M]+ 250.08357142 154.4
[M]- 250.08466858 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.