CID 11778181

165375-15-5

Structural Information

Molecular Formula
C15H16O5
SMILES
CC(=O)O[C@@H]1[C@H](C=C[C@H]1OC(=O)C2=CC=CC=C2)CO
InChI
InChI=1S/C15H16O5/c1-10(17)19-14-12(9-16)7-8-13(14)20-15(18)11-5-3-2-4-6-11/h2-8,12-14,16H,9H2,1H3/t12-,13-,14-/m1/s1
InChIKey
IVZLDDMMLSHLIP-MGPQQGTHSA-N
Compound name
[(1R,4R,5R)-5-acetyloxy-4-(hydroxymethyl)cyclopent-2-en-1-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09976 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.107036 161.7
[M+Na]+ 299.088978 167.8
[M-H]- 275.092484 167.1
[M+NH4]+ 294.133583 178.6
[M+K]+ 315.062918 165.9
[M+H-H2O]+ 259.097020 155.0
[M+HCOO]- 321.097961 183.0
[M+CH3COO]- 335.113611 194.1
[M+Na-2H]- 297.074426 161.7
[M]+ 276.09921142 163.7
[M]- 276.10030858 163.7
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.