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]+ 297.07576 163.2
[M+Na]+ 319.05770 172.6
[M-H]- 295.06120 172.2
[M+NH4]+ 314.10230 178.0
[M+K]+ 335.03164 171.0
[M+H-H2O]+ 279.06574 154.8
[M+HCOO]- 341.06668 185.7
[M+CH3COO]- 355.08233 201.6
[M+Na-2H]- 317.04315 170.3
[M]+ 296.06793 168.8
[M]- 296.06903 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.