CID 207738

Brn 3983205

Structural Information

Molecular Formula
C15H16O5
SMILES
C1C[C@@H]2C(C([C@H]1O2)C(=O)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C15H16O5/c16-14(17)12-10-6-7-11(20-10)13(12)15(18)19-8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,16,17)/t10-,11+,12?,13?/m0/s1
InChIKey
FPOUQQHQTRACGO-ZFDZMSFRSA-N
Compound name
(1S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.09976 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.107036 161.7
[M+Na]+ 299.088978 167.3
[M-H]- 275.092484 167.0
[M+NH4]+ 294.133583 180.5
[M+K]+ 315.062918 166.2
[M+H-H2O]+ 259.097020 157.1
[M+HCOO]- 321.097961 179.5
[M+CH3COO]- 335.113611 194.7
[M+Na-2H]- 297.074426 162.3
[M]+ 276.09921142 163.3
[M]- 276.10030858 163.3
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.