CID 386363

3-phenoxy-7-acetoxycoumarin

Structural Information

Molecular Formula
C17H12O5
SMILES
CC(=O)OC1=CC2=C(C=C1)C=C(C(=O)O2)OC3=CC=CC=C3
InChI
InChI=1S/C17H12O5/c1-11(18)20-14-8-7-12-9-16(17(19)22-15(12)10-14)21-13-5-3-2-4-6-13/h2-10H,1H3
InChIKey
RRCRHRVUNXOHES-UHFFFAOYSA-N
Compound name
(2-oxo-3-phenoxychromen-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06848 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.075756 163.2
[M+Na]+ 319.057698 172.6
[M-H]- 295.061204 172.2
[M+NH4]+ 314.102303 178.0
[M+K]+ 335.031638 171.0
[M+H-H2O]+ 279.065740 154.8
[M+HCOO]- 341.066681 185.7
[M+CH3COO]- 355.082331 201.6
[M+Na-2H]- 317.043146 170.3
[M]+ 296.06793142 168.8
[M]- 296.06902858 168.8
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.