CID 5278817

Chembl367843

Structural Information

Molecular Formula
C14H9BrO5
SMILES
C1C=C2C(=CC(=O)O2)C(O1)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C14H9BrO5/c15-9-3-1-2-8(6-9)13(17)20-14-10-7-12(16)19-11(10)4-5-18-14/h1-4,6-7,14H,5H2
InChIKey
ATJCYQYBPLMJQS-UHFFFAOYSA-N
Compound name
(2-oxo-4,6-dihydrofuro[3,2-c]pyran-4-yl) 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.96335 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.97063 167.7
[M+Na]+ 358.95257 178.9
[M-H]- 334.95607 179.1
[M+NH4]+ 353.99717 185.1
[M+K]+ 374.92651 171.3
[M+H-H2O]+ 318.96061 167.8
[M+HCOO]- 380.96155 185.8
[M+CH3COO]- 394.97720 202.3
[M+Na-2H]- 356.93802 173.1
[M]+ 335.96280 189.3
[M]- 335.96390 189.3
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.